./iterations/neb0_image01_iter94_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 04:19:13
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 0.300 0.751 0.544- 5 1.58 6 1.59 4 1.59 3 1.73
2 0.285 0.429 0.540- 8 1.58 7 1.58 10 1.59 3 1.73
3 0.354 0.588 0.531- 9 1.44 1 1.73 2 1.73
4 0.316 0.829 0.407- 1 1.59
5 0.384 0.830 0.653- 1 1.58
6 0.147 0.744 0.585- 1 1.59
7 0.147 0.452 0.613- 2 1.58
8 0.376 0.330 0.622- 2 1.58
9 0.493 0.589 0.494- 3 1.44
10 0.257 0.363 0.398- 2 1.59
11 0.533 0.337 0.380- 12 1.42
12 0.633 0.329 0.481- 11 1.42
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)
0.299945570 0.751047950 0.543698010
0.284599540 0.429143450 0.539886440
0.353718200 0.587640400 0.530941220
0.316280930 0.829274060 0.406717350
0.383625220 0.829752310 0.652804720
0.146919790 0.744257120 0.584597880
0.146535140 0.451850140 0.613488160
0.376474820 0.330391840 0.621954360
0.492951720 0.589183370 0.494138120
0.256590330 0.363464110 0.398240980
0.533303620 0.337358540 0.380012260
0.633458880 0.329388490 0.480791210
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)
0.29994557 0.75104795 0.54369801
0.28459954 0.42914345 0.53988644
0.35371820 0.58764040 0.53094122
0.31628093 0.82927406 0.40671735
0.38362522 0.82975231 0.65280472
0.14691979 0.74425712 0.58459788
0.14653514 0.45185014 0.61348816
0.37647482 0.33039184 0.62195436
0.49295172 0.58918337 0.49413812
0.25659033 0.36346411 0.39824098
0.53330362 0.33735854 0.38001226
0.63345888 0.32938849 0.48079121
position of ions in cartesian coordinates (Angst):
2.99945570 7.51047950 5.43698010
2.84599540 4.29143450 5.39886440
3.53718200 5.87640400 5.30941220
3.16280930 8.29274060 4.06717350
3.83625220 8.29752310 6.52804720
1.46919790 7.44257120 5.84597880
1.46535140 4.51850140 6.13488160
3.76474820 3.30391840 6.21954360
4.92951720 5.89183370 4.94138120
2.56590330 3.63464110 3.98240980
5.33303620 3.37358540 3.80012260
6.33458880 3.29388490 4.80791210
--------------------------------------------------------------------------------------------------------
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 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. 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 2293
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8031707E+03 (-0.2579221E+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 = 1602.88089791
-Hartree energ DENC = -7104.67462728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.41358858
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00688586
eigenvalues EBANDS = -443.26988486
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.17072888 eV
energy without entropy = 803.16384301 energy(sigma->0) = 803.16843359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6959274E+03 (-0.6798874E+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 = 1602.88089791
-Hartree energ DENC = -7104.67462728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.41358858
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00016790
eigenvalues EBANDS = -1139.19022996
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.24333001 eV
energy without entropy = 107.24349791 energy(sigma->0) = 107.24338598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.1671122E+03 (-0.1663342E+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 = 1602.88089791
-Hartree energ DENC = -7104.67462728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.41358858
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00520574
eigenvalues EBANDS = -1306.30779893
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.86886532 eV
energy without entropy = -59.87407106 energy(sigma->0) = -59.87060057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5147637E+01 (-0.5128298E+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 = 1602.88089791
-Hartree energ DENC = -7104.67462728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.41358858
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02117409
eigenvalues EBANDS = -1311.47140452
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.01650256 eV
energy without entropy = -65.03767665 energy(sigma->0) = -65.02356059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.6148559E-01 (-0.6135014E-01)
number of electron 75.9999908 magnetization
augmentation part 11.8909514 magnetization
Broyden mixing:
rms(total) = 0.20641E+01 rms(broyden)= 0.20549E+01
rms(prec ) = 0.23478E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7104.67462728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.41358858
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02119226
eigenvalues EBANDS = -1311.53290828
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.07798815 eV
energy without entropy = -65.09918040 energy(sigma->0) = -65.08505223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5086252E+01 (-0.1766768E+01)
number of electron 75.9999918 magnetization
augmentation part 11.2044499 magnetization
Broyden mixing:
rms(total) = 0.11012E+01 rms(broyden)= 0.11005E+01
rms(prec ) = 0.11623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
1.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7192.67276781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32443637
PAW double counting = 6529.03716353 -6543.17299351
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1222.13257303
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.99173633 eV
energy without entropy = -60.00333276 energy(sigma->0) = -59.99560181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.2831750E+00 (-0.1028528E+00)
number of electron 75.9999918 magnetization
augmentation part 11.1575351 magnetization
Broyden mixing:
rms(total) = 0.41693E+00 rms(broyden)= 0.41685E+00
rms(prec ) = 0.45066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
1.0740 1.7512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7207.53059542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38391651
PAW double counting = 8064.04527414 -8077.15421193
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1209.07794271
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70856130 eV
energy without entropy = -59.72015772 energy(sigma->0) = -59.71242677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1137810E-01 (-0.1520564E-01)
number of electron 75.9999918 magnetization
augmentation part 11.1584118 magnetization
Broyden mixing:
rms(total) = 0.13118E+00 rms(broyden)= 0.13116E+00
rms(prec ) = 0.14703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.3418 1.1312 1.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7214.62934957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85645996
PAW double counting = 8878.47654949 -8890.95833782
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1203.06750338
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69718320 eV
energy without entropy = -59.70877962 energy(sigma->0) = -59.70104867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.8767882E-02 (-0.2218139E-02)
number of electron 75.9999918 magnetization
augmentation part 11.1591265 magnetization
Broyden mixing:
rms(total) = 0.34540E-01 rms(broyden)= 0.34466E-01
rms(prec ) = 0.41131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
2.4090 1.4427 1.0222 0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7219.17127461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12955881
PAW double counting = 9174.65845464 -9186.87461954
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1199.07306850
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70595108 eV
energy without entropy = -59.71754751 energy(sigma->0) = -59.70981656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1659758E-02 (-0.4379072E-03)
number of electron 75.9999918 magnetization
augmentation part 11.1571968 magnetization
Broyden mixing:
rms(total) = 0.19260E-01 rms(broyden)= 0.19258E-01
rms(prec ) = 0.23950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
2.4200 1.7978 1.0168 1.0168 0.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7220.32490495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17568243
PAW double counting = 9162.98542071 -9175.18314696
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1197.98566020
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70761084 eV
energy without entropy = -59.71920727 energy(sigma->0) = -59.71147631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1752585E-02 (-0.1590043E-03)
number of electron 75.9999918 magnetization
augmentation part 11.1571392 magnetization
Broyden mixing:
rms(total) = 0.69770E-02 rms(broyden)= 0.69623E-02
rms(prec ) = 0.11221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
2.3243 2.3243 1.1738 1.0171 1.0174 1.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7221.09602460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19190009
PAW double counting = 9133.90231618 -9146.09249343
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1197.24005979
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70936342 eV
energy without entropy = -59.72095985 energy(sigma->0) = -59.71322890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1339274E-02 (-0.3280818E-04)
number of electron 75.9999918 magnetization
augmentation part 11.1570954 magnetization
Broyden mixing:
rms(total) = 0.26980E-02 rms(broyden)= 0.26935E-02
rms(prec ) = 0.62506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5636
2.9025 2.4666 1.5043 1.1143 0.9941 0.9819 0.9819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7221.68076413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20450955
PAW double counting = 9121.44203341 -9133.63097184
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1196.67050781
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71070270 eV
energy without entropy = -59.72229913 energy(sigma->0) = -59.71456817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1233222E-02 (-0.1327081E-04)
number of electron 75.9999918 magnetization
augmentation part 11.1568483 magnetization
Broyden mixing:
rms(total) = 0.23520E-02 rms(broyden)= 0.23513E-02
rms(prec ) = 0.40977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
2.7410 2.3760 1.8861 1.1263 1.0206 1.0206 0.9824 0.9824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7222.24166296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21450324
PAW double counting = 9114.62608221 -9126.81489938
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1196.12095716
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71193592 eV
energy without entropy = -59.72353235 energy(sigma->0) = -59.71580140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.6465033E-03 (-0.4767270E-05)
number of electron 75.9999918 magnetization
augmentation part 11.1567513 magnetization
Broyden mixing:
rms(total) = 0.94445E-03 rms(broyden)= 0.94407E-03
rms(prec ) = 0.25285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6014
3.2413 2.4582 2.2469 1.4080 1.0878 1.0878 0.9370 0.9728 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7222.47242073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21667726
PAW double counting = 9120.03253481 -9132.22058945
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.89378245
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71258242 eV
energy without entropy = -59.72417886 energy(sigma->0) = -59.71644790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.5577665E-03 (-0.5892860E-05)
number of electron 75.9999918 magnetization
augmentation part 11.1568429 magnetization
Broyden mixing:
rms(total) = 0.63833E-03 rms(broyden)= 0.63717E-03
rms(prec ) = 0.12804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6828
4.0665 2.6310 2.2997 1.7792 0.9667 0.9667 1.0680 1.0680 1.0760 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7222.79095781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21854038
PAW double counting = 9120.53010550 -9132.71717369
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.57865270
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71314019 eV
energy without entropy = -59.72473662 energy(sigma->0) = -59.71700567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1399540E-03 (-0.1141104E-05)
number of electron 75.9999918 magnetization
augmentation part 11.1568309 magnetization
Broyden mixing:
rms(total) = 0.36151E-03 rms(broyden)= 0.36129E-03
rms(prec ) = 0.77688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7755
5.1584 2.8669 2.4379 1.8576 0.9654 0.9654 1.1982 1.1982 1.0935 0.9333
0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7222.88444227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21881796
PAW double counting = 9120.76105080 -9132.94833983
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.48536494
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71328014 eV
energy without entropy = -59.72487658 energy(sigma->0) = -59.71714562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1036257E-03 (-0.7177996E-06)
number of electron 75.9999918 magnetization
augmentation part 11.1567915 magnetization
Broyden mixing:
rms(total) = 0.28995E-03 rms(broyden)= 0.28978E-03
rms(prec ) = 0.49313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8112
5.7391 2.7862 2.3441 2.1736 1.4473 0.9658 0.9658 1.3031 0.9281 1.0381
1.0381 1.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7222.93202245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21908350
PAW double counting = 9121.15528112 -9133.34284188
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.43788219
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71338377 eV
energy without entropy = -59.72498021 energy(sigma->0) = -59.71724925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.6614593E-04 (-0.3249406E-06)
number of electron 75.9999918 magnetization
augmentation part 11.1567885 magnetization
Broyden mixing:
rms(total) = 0.10177E-03 rms(broyden)= 0.10170E-03
rms(prec ) = 0.23670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9421
6.7862 3.3414 2.6909 2.4663 1.7322 0.9651 0.9651 1.2070 1.2070 1.0833
0.9709 0.9709 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7222.94593856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21905752
PAW double counting = 9120.32691153 -9132.51456994
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.42390860
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71344991 eV
energy without entropy = -59.72504635 energy(sigma->0) = -59.71731539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 523
total energy-change (2. order) :-0.3170235E-04 (-0.2002632E-06)
number of electron 75.9999918 magnetization
augmentation part 11.1567947 magnetization
Broyden mixing:
rms(total) = 0.11182E-03 rms(broyden)= 0.11177E-03
rms(prec ) = 0.15084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9127
7.0361 3.6321 2.6296 2.3906 1.8490 1.2115 1.2115 0.9686 0.9686 1.0666
1.0666 1.0397 0.8533 0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7222.95172460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21891774
PAW double counting = 9120.21457067 -9132.40213685
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.41810671
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71348162 eV
energy without entropy = -59.72507805 energy(sigma->0) = -59.71734709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8683509E-05 (-0.5165293E-07)
number of electron 75.9999918 magnetization
augmentation part 11.1567947 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.88089791
-Hartree energ DENC = -7222.95297802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21891951
PAW double counting = 9120.45329307 -9132.64080764
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1195.41691535
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71349030 eV
energy without entropy = -59.72508674 energy(sigma->0) = -59.71735578
--------------------------------------------------------------------------------------------------------
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 -95.6736 2 -95.7109 3 -75.1156 4 -85.6595 5 -85.6621
6 -85.8126 7 -85.8141 8 -85.7518 9 -86.1702 10 -85.7029
11 -87.2841 12 -87.1922
E-fermi : -6.4007 XC(G=0): -2.2103 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0451 2.00000
2 -30.6258 2.00000
3 -30.4012 2.00000
4 -30.3235 2.00000
5 -29.7833 2.00000
6 -29.7274 2.00000
7 -29.6794 2.00000
8 -29.6078 2.00000
9 -26.8979 2.00000
10 -20.6492 2.00000
11 -14.6997 2.00000
12 -14.5441 2.00000
13 -13.9534 2.00000
14 -12.9869 2.00000
15 -12.6076 2.00000
16 -12.1703 2.00000
17 -12.0827 2.00000
18 -12.0061 2.00000
19 -11.9768 2.00000
20 -11.8740 2.00000
21 -11.8270 2.00000
22 -10.9251 2.00000
23 -10.7667 2.00000
24 -10.6681 2.00000
25 -10.6443 2.00000
26 -10.5964 2.00000
27 -10.5822 2.00000
28 -10.4833 2.00000
29 -10.1952 2.00000
30 -9.9920 2.00000
31 -9.9009 2.00000
32 -9.8601 2.00000
33 -9.6111 2.00000
34 -9.5543 2.00000
35 -8.7205 2.00000
36 -8.5802 2.00000
37 -8.5533 2.00000
38 -6.5685 1.99885
39 -5.2279 -0.00000
40 -2.3333 -0.00000
41 -0.6382 0.00000
42 0.7989 0.00000
43 1.0427 0.00000
44 1.3482 0.00000
45 1.4439 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0469 2.00000
2 -30.6273 2.00000
3 -30.4023 2.00000
4 -30.3248 2.00000
5 -29.7846 2.00000
6 -29.7288 2.00000
7 -29.6809 2.00000
8 -29.6091 2.00000
9 -26.8991 2.00000
10 -20.6496 2.00000
11 -14.7000 2.00000
12 -14.5449 2.00000
13 -13.9544 2.00000
14 -12.9880 2.00000
15 -12.6086 2.00000
16 -12.1712 2.00000
17 -12.0839 2.00000
18 -12.0071 2.00000
19 -11.9778 2.00000
20 -11.8753 2.00000
21 -11.8288 2.00000
22 -10.9264 2.00000
23 -10.7679 2.00000
24 -10.6698 2.00000
25 -10.6460 2.00000
26 -10.5976 2.00000
27 -10.5832 2.00000
28 -10.4843 2.00000
29 -10.1970 2.00000
30 -9.9933 2.00000
31 -9.9023 2.00000
32 -9.8617 2.00000
33 -9.6127 2.00000
34 -9.5557 2.00000
35 -8.7224 2.00000
36 -8.5817 2.00000
37 -8.5550 2.00000
38 -6.5699 2.00176
39 -5.2326 -0.00000
40 -2.3417 -0.00000
41 -0.5722 0.00000
42 0.7061 0.00000
43 0.8875 0.00000
44 1.4305 0.00000
45 1.4829 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0469 2.00000
2 -30.6270 2.00000
3 -30.4022 2.00000
4 -30.3246 2.00000
5 -29.7847 2.00000
6 -29.7290 2.00000
7 -29.6808 2.00000
8 -29.6093 2.00000
9 -26.8989 2.00000
10 -20.6496 2.00000
11 -14.7003 2.00000
12 -14.5446 2.00000
13 -13.9540 2.00000
14 -12.9876 2.00000
15 -12.6087 2.00000
16 -12.1709 2.00000
17 -12.0823 2.00000
18 -12.0074 2.00000
19 -11.9792 2.00000
20 -11.8761 2.00000
21 -11.8288 2.00000
22 -10.9262 2.00000
23 -10.7645 2.00000
24 -10.6690 2.00000
25 -10.6415 2.00000
26 -10.5981 2.00000
27 -10.5867 2.00000
28 -10.4874 2.00000
29 -10.1967 2.00000
30 -9.9944 2.00000
31 -9.9032 2.00000
32 -9.8609 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
19.843 27.694 0.006 0.000 -0.001 0.011 0.000 -0.002
27.694 38.656 0.008 0.000 -0.001 0.016 0.001 -0.002
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-0.002 -0.002 0.002 -0.001 8.173 0.003 -0.002 15.261
total augmentation occupancy for first ion, spin component: 1
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0.185 -0.126 -0.210 -0.017 -2.111 0.094 0.007 0.754
------------------------ 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 997.76605 1854.75384 -1249.64389 -320.87135 190.17607 -278.38342
Hartree 2694.63337 3753.28852 775.03312 -267.43753 167.47399 -283.55502
E(xc) -407.59180 -408.47202 -408.28931 -0.03594 0.01057 -0.00711
Local -4739.75984 -6740.18899 -617.98092 584.61077 -359.71843 582.92840
n-local -300.96578 -308.88914 -308.58916 -0.30221 -0.21552 3.81500
augment 144.74754 157.93141 149.51443 0.57548 0.48275 -5.05110
Kinetic 1581.24167 1659.80182 1629.06347 2.95238 1.89882 -19.60697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8501448 -11.6959342 -10.8136302 -0.5083985 0.1082535 0.1397816
in kB -15.7816788 -18.7389607 -17.3253531 -0.8145445 0.1734412 0.2239548
external PRESSURE = -17.2819975 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
-----------------------------------------------------------------------------------------------
0.187E+02 -.522E+02 -.852E+01 -.186E+02 0.506E+02 0.849E+01 -.935E-01 0.161E+01 0.369E-01 0.399E-04 -.613E-04 -.363E-04
0.500E+02 0.234E+02 -.184E+02 -.502E+02 -.220E+02 0.190E+02 0.273E+00 -.115E+01 -.653E+00 -.634E-05 0.887E-04 -.116E-03
0.673E+02 -.318E+02 -.367E+02 -.803E+02 0.316E+02 0.423E+02 0.128E+02 0.241E+00 -.561E+01 -.247E-03 0.473E-04 0.682E-05
0.507E+01 -.225E+03 0.333E+03 0.136E+00 0.249E+03 -.376E+03 -.520E+01 -.245E+02 0.430E+02 0.101E-04 -.971E-04 0.236E-03
-.165E+03 -.225E+03 -.296E+03 0.191E+03 0.249E+03 0.330E+03 -.265E+02 -.247E+02 -.344E+02 -.394E-04 -.260E-03 -.404E-03
0.374E+03 -.122E+03 -.109E+03 -.422E+03 0.120E+03 0.122E+03 0.483E+02 0.186E+01 -.130E+02 0.418E-03 -.500E-03 -.157E-03
0.361E+03 0.662E+02 -.209E+03 -.405E+03 -.593E+02 0.232E+03 0.438E+02 -.695E+01 -.234E+02 0.162E-03 0.435E-03 -.158E-03
-.892E+02 0.261E+03 -.309E+03 0.119E+03 -.292E+03 0.336E+03 -.294E+02 0.315E+02 -.262E+02 -.119E-03 0.290E-03 -.283E-03
-.404E+03 -.119E+03 0.827E+02 0.448E+03 0.118E+03 -.938E+02 -.435E+02 0.144E+00 0.110E+02 0.138E-02 0.958E-04 -.326E-03
0.196E+03 0.180E+03 0.345E+03 -.204E+03 -.200E+03 -.390E+03 0.886E+01 0.205E+02 0.442E+02 -.319E-04 0.211E-03 -.122E-03
-.969E+01 0.119E+03 0.391E+03 -.151E+02 -.118E+03 -.418E+03 0.249E+02 -.141E+01 0.269E+02 -.658E-03 0.207E-03 -.834E-03
-.412E+03 0.125E+03 -.162E+03 0.438E+03 -.128E+03 0.188E+03 -.261E+02 0.216E+01 -.264E+02 0.335E-03 0.424E-03 0.181E-03
-----------------------------------------------------------------------------------------------
-.821E+01 0.680E+00 0.460E+01 0.000E+00 -.171E-12 -.568E-13 0.822E+01 -.669E+00 -.458E+01 0.124E-02 0.880E-03 -.202E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99946 7.51048 5.43698 0.001981 -0.043951 0.009075
2.84600 4.29143 5.39886 0.097982 0.254149 -0.072299
3.53718 5.87640 5.30941 -0.151387 -0.031009 0.062035
3.16281 8.29274 4.06717 0.002505 -0.010165 0.016501
3.83625 8.29752 6.52805 -0.020887 0.013364 0.005419
1.46920 7.44257 5.84598 0.036446 0.036340 -0.020022
1.46535 4.51850 6.13488 -0.180050 -0.031706 0.061824
3.76475 3.30392 6.21954 0.062357 -0.053559 0.090582
4.92952 5.89183 4.94138 0.006829 -0.033355 -0.023612
2.56590 3.63464 3.98241 -0.007451 0.002993 -0.030144
5.33304 3.37359 3.80012 0.074919 -0.073580 -0.067297
6.33459 3.29388 4.80791 0.076757 -0.029520 -0.032062
-----------------------------------------------------------------------------------
total drift: 0.005289 0.011763 0.015401
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.7134902990 eV
energy without entropy= -59.7250867369 energy(sigma->0) = -59.71735578
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.626 0.957 0.510 2.093
2 0.625 0.959 0.513 2.097
3 0.975 2.100 0.020 3.096
4 1.475 3.749 0.006 5.229
5 1.475 3.749 0.006 5.230
6 1.475 3.748 0.006 5.229
7 1.475 3.751 0.006 5.232
8 1.475 3.751 0.006 5.232
9 1.492 3.641 0.010 5.142
10 1.475 3.749 0.006 5.230
11 1.509 3.541 0.011 5.061
12 1.510 3.537 0.010 5.057
--------------------------------------------------
tot 15.59 37.23 1.11 53.93
total amount of memory used by VASP MPI-rank0 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. 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): 172.092
User time (sec): 171.228
System time (sec): 0.864
Elapsed time (sec): 172.776
Maximum memory used (kb): 911868.
Average memory used (kb): N/A
Minor page faults: 162645
Major page faults: 0
Voluntary context switches: 4423