./iterations/neb0_image02_iter11_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:28:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.304 0.756 0.542- 6 1.58 5 1.60 4 1.60 3 1.80
2 0.296 0.416 0.542- 7 1.60 8 1.61 10 1.65 3 1.82
3 0.360 0.585 0.527- 9 1.47 1 1.80 2 1.82
4 0.314 0.840 0.407- 1 1.60
5 0.384 0.839 0.652- 1 1.60
6 0.152 0.745 0.585- 1 1.58
7 0.154 0.443 0.611- 2 1.60
8 0.356 0.298 0.634- 2 1.61
9 0.497 0.610 0.477- 3 1.47
10 0.269 0.341 0.399- 2 1.65
11 0.515 0.366 0.391- 12 1.42
12 0.621 0.334 0.480- 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)
0.304119210 0.755548170 0.542095060
0.295990630 0.416169920 0.542461710
0.360340400 0.585320420 0.526601600
0.314323190 0.840341010 0.406779550
0.384345880 0.838505170 0.652267520
0.152143870 0.745181190 0.585297700
0.154408920 0.442887090 0.611188120
0.356319670 0.298418130 0.633802970
0.497032490 0.609917670 0.477289270
0.268551150 0.341315960 0.398503800
0.515414460 0.365521610 0.391065180
0.621413860 0.333625460 0.479918250
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)
0.30411921 0.75554817 0.54209506
0.29599063 0.41616992 0.54246171
0.36034040 0.58532042 0.52660160
0.31432319 0.84034101 0.40677955
0.38434588 0.83850517 0.65226752
0.15214387 0.74518119 0.58529770
0.15440892 0.44288709 0.61118812
0.35631967 0.29841813 0.63380297
0.49703249 0.60991767 0.47728927
0.26855115 0.34131596 0.39850380
0.51541446 0.36552161 0.39106518
0.62141386 0.33362546 0.47991825
position of ions in cartesian coordinates (Angst):
3.04119210 7.55548170 5.42095060
2.95990630 4.16169920 5.42461710
3.60340400 5.85320420 5.26601600
3.14323190 8.40341010 4.06779550
3.84345880 8.38505170 6.52267520
1.52143870 7.45181190 5.85297700
1.54408920 4.42887090 6.11188120
3.56319670 2.98418130 6.33802970
4.97032490 6.09917670 4.77289270
2.68551150 3.41315960 3.98503800
5.15414460 3.65521610 3.91065180
6.21413860 3.33625460 4.79918250
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2272
Maximum index for augmentation-charges 4057 (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) : 0.7974396E+03 (-0.2571036E+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 = 1555.45438270
-Hartree energ DENC = -7069.56954613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85449888
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01029939
eigenvalues EBANDS = -436.12392882
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.43957468 eV
energy without entropy = 797.42927529 energy(sigma->0) = 797.43614155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6898767E+03 (-0.6733815E+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 = 1555.45438270
-Hartree energ DENC = -7069.56954613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85449888
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00392885
eigenvalues EBANDS = -1125.99421480
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.56291816 eV
energy without entropy = 107.55898931 energy(sigma->0) = 107.56160854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1668927E+03 (-0.1663380E+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 = 1555.45438270
-Hartree energ DENC = -7069.56954613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85449888
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00769375
eigenvalues EBANDS = -1292.89063941
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.32974154 eV
energy without entropy = -59.33743529 energy(sigma->0) = -59.33230613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.5080341E+01 (-0.5059041E+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 = 1555.45438270
-Hartree energ DENC = -7069.56954613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85449888
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159811
eigenvalues EBANDS = -1297.97488508
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.41008286 eV
energy without entropy = -64.42168097 energy(sigma->0) = -64.41394890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5676628E-01 (-0.5665748E-01)
number of electron 75.9999881 magnetization
augmentation part 11.8741453 magnetization
Broyden mixing:
rms(total) = 0.19640E+01 rms(broyden)= 0.19552E+01
rms(prec ) = 0.22657E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7069.56954613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85449888
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159755
eigenvalues EBANDS = -1298.03165080
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.46684914 eV
energy without entropy = -64.47844669 energy(sigma->0) = -64.47071499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5120937E+01 (-0.1776905E+01)
number of electron 75.9999885 magnetization
augmentation part 11.1585094 magnetization
Broyden mixing:
rms(total) = 0.10244E+01 rms(broyden)= 0.10235E+01
rms(prec ) = 0.10881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
1.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7155.40629157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70397213
PAW double counting = 6376.56566923 -6390.62331945
entropy T*S EENTRO = 0.01159619
eigenvalues EBANDS = -1210.78442499
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34591196 eV
energy without entropy = -59.35750815 energy(sigma->0) = -59.34977735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) : 0.2510341E+00 (-0.1231314E+00)
number of electron 75.9999885 magnetization
augmentation part 11.1206887 magnetization
Broyden mixing:
rms(total) = 0.41599E+00 rms(broyden)= 0.41593E+00
rms(prec ) = 0.45237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
1.0895 1.7197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7166.36632506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57250788
PAW double counting = 7598.08081529 -7610.97662813
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1201.60373072
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09487789 eV
energy without entropy = -59.10647425 energy(sigma->0) = -59.09874334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2038517E-01 (-0.1622074E-01)
number of electron 75.9999885 magnetization
augmentation part 11.1258616 magnetization
Broyden mixing:
rms(total) = 0.12486E+00 rms(broyden)= 0.12484E+00
rms(prec ) = 0.14213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
2.2973 1.0961 1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7171.68539191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98237591
PAW double counting = 8272.51827748 -8284.72318578
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -1197.36505122
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07449272 eV
energy without entropy = -59.08608904 energy(sigma->0) = -59.07835816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7710718E-02 (-0.2124426E-02)
number of electron 75.9999885 magnetization
augmentation part 11.1225960 magnetization
Broyden mixing:
rms(total) = 0.34512E-01 rms(broyden)= 0.34459E-01
rms(prec ) = 0.41757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
2.3751 1.4471 0.9674 0.9674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7175.46977447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24673507
PAW double counting = 8512.36550121 -8524.32182596
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1194.10132210
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08220344 eV
energy without entropy = -59.09379977 energy(sigma->0) = -59.08606888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.2170771E-02 (-0.4970151E-03)
number of electron 75.9999885 magnetization
augmentation part 11.1196716 magnetization
Broyden mixing:
rms(total) = 0.18195E-01 rms(broyden)= 0.18190E-01
rms(prec ) = 0.23488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
2.4313 1.8695 1.0202 1.0202 0.9700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7176.45745186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29468195
PAW double counting = 8501.48791096 -8513.42151822
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1193.18647986
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08437421 eV
energy without entropy = -59.09597054 energy(sigma->0) = -59.08823965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) :-0.1687327E-02 (-0.1123525E-03)
number of electron 75.9999885 magnetization
augmentation part 11.1216994 magnetization
Broyden mixing:
rms(total) = 0.62254E-02 rms(broyden)= 0.62210E-02
rms(prec ) = 0.11353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
2.4459 2.2197 1.1518 0.9324 1.0129 1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7176.77719998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29850349
PAW double counting = 8479.54998121 -8491.46815125
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1192.88767782
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08606153 eV
energy without entropy = -59.09765787 energy(sigma->0) = -59.08992698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1423180E-02 (-0.2174925E-04)
number of electron 75.9999885 magnetization
augmentation part 11.1209407 magnetization
Broyden mixing:
rms(total) = 0.26285E-02 rms(broyden)= 0.26252E-02
rms(prec ) = 0.68250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
2.6343 2.3238 1.4913 1.1511 0.9381 0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7177.19952163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31208273
PAW double counting = 8466.61880687 -8478.54224340
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1192.47509211
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08748471 eV
energy without entropy = -59.09908105 energy(sigma->0) = -59.09135016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.1316046E-02 (-0.1664240E-04)
number of electron 75.9999885 magnetization
augmentation part 11.1207385 magnetization
Broyden mixing:
rms(total) = 0.19654E-02 rms(broyden)= 0.19643E-02
rms(prec ) = 0.43504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
2.8785 2.3884 1.8662 1.0045 1.0045 1.1413 0.8942 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7177.46605421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31675426
PAW double counting = 8464.01343055 -8475.93670966
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1192.21470452
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08880076 eV
energy without entropy = -59.10039710 energy(sigma->0) = -59.09266621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.7905333E-03 (-0.8134826E-05)
number of electron 75.9999885 magnetization
augmentation part 11.1207310 magnetization
Broyden mixing:
rms(total) = 0.15437E-02 rms(broyden)= 0.15423E-02
rms(prec ) = 0.28987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5709
3.2135 2.5164 2.2550 1.2215 1.2215 0.9993 0.9993 0.9617 0.7498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7177.61639807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31719558
PAW double counting = 8464.81131287 -8476.73390470
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1192.06627980
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08959129 eV
energy without entropy = -59.10118763 energy(sigma->0) = -59.09345674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.5776469E-03 (-0.6297705E-05)
number of electron 75.9999885 magnetization
augmentation part 11.1207395 magnetization
Broyden mixing:
rms(total) = 0.65467E-03 rms(broyden)= 0.65389E-03
rms(prec ) = 0.13874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6872
4.3129 2.7175 2.3721 1.6737 0.9959 0.9959 1.0303 0.9845 0.9845 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7177.74566106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31659710
PAW double counting = 8468.40905829 -8480.33062805
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1191.93801805
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09016894 eV
energy without entropy = -59.10176528 energy(sigma->0) = -59.09403439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1619227E-03 (-0.1276228E-05)
number of electron 75.9999885 magnetization
augmentation part 11.1207745 magnetization
Broyden mixing:
rms(total) = 0.54419E-03 rms(broyden)= 0.54390E-03
rms(prec ) = 0.94029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
4.9899 2.7339 2.4529 1.8638 1.2558 1.2558 0.9882 0.9882 0.9588 0.8449
0.8449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7177.79604420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31628100
PAW double counting = 8469.09563819 -8481.01694957
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1191.88773912
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09033086 eV
energy without entropy = -59.10192721 energy(sigma->0) = -59.09419631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.1237579E-03 (-0.9883555E-06)
number of electron 75.9999885 magnetization
augmentation part 11.1207565 magnetization
Broyden mixing:
rms(total) = 0.29759E-03 rms(broyden)= 0.29730E-03
rms(prec ) = 0.53165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7714
5.5640 2.7295 2.3169 2.3169 1.4378 1.0142 1.0142 1.0587 1.0587 0.9706
0.9706 0.8046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7177.83007966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31661277
PAW double counting = 8468.57374658 -8480.49566531
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1191.85355183
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09045462 eV
energy without entropy = -59.10205096 energy(sigma->0) = -59.09432007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 542
total energy-change (2. order) :-0.5267385E-04 (-0.2761758E-06)
number of electron 75.9999885 magnetization
augmentation part 11.1207473 magnetization
Broyden mixing:
rms(total) = 0.18960E-03 rms(broyden)= 0.18954E-03
rms(prec ) = 0.33279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
6.4281 3.3946 2.4661 2.4661 1.6833 1.2553 1.2553 0.9928 0.9928 1.1021
0.8911 0.8507 0.8507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7177.83961628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31659332
PAW double counting = 8468.07293633 -8479.99510998
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1191.84379351
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09050729 eV
energy without entropy = -59.10210364 energy(sigma->0) = -59.09437274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.4161630E-04 (-0.3498523E-06)
number of electron 75.9999885 magnetization
augmentation part 11.1207539 magnetization
Broyden mixing:
rms(total) = 0.14386E-03 rms(broyden)= 0.14367E-03
rms(prec ) = 0.20238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8771
6.9461 3.5110 2.5852 2.3536 1.8078 1.1751 1.1751 1.0001 1.0001 1.1251
0.9864 0.9864 0.8138 0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7177.84561529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31643470
PAW double counting = 8468.16994588 -8480.09195806
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1191.83783898
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09054891 eV
energy without entropy = -59.10214525 energy(sigma->0) = -59.09441436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8711771E-05 (-0.6178969E-07)
number of electron 75.9999885 magnetization
augmentation part 11.1207539 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1555.45438270
-Hartree energ DENC = -7177.84768064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31649807
PAW double counting = 8468.23176674 -8480.15375561
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1191.83586901
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.09055762 eV
energy without entropy = -59.10215397 energy(sigma->0) = -59.09442307
--------------------------------------------------------------------------------------------------------
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 -95.9169 2 -96.1021 3 -75.2812 4 -85.6804 5 -85.6750
6 -85.7509 7 -85.6160 8 -85.6843 9 -86.1182 10 -85.3638
11 -87.7318 12 -87.4970
E-fermi : -6.4219 XC(G=0): -2.2152 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4778 2.00000
2 -30.4069 2.00000
3 -30.2171 2.00000
4 -30.1603 2.00000
5 -29.6808 2.00000
6 -29.5740 2.00000
7 -29.5111 2.00000
8 -29.2429 2.00000
9 -27.2530 2.00000
10 -20.3941 2.00000
11 -14.9627 2.00000
12 -14.5753 2.00000
13 -13.8259 2.00000
14 -12.8466 2.00000
15 -12.6390 2.00000
16 -12.3666 2.00000
17 -12.1278 2.00000
18 -12.0233 2.00000
19 -11.9838 2.00000
20 -11.8173 2.00000
21 -11.7332 2.00000
22 -10.7511 2.00000
23 -10.6726 2.00000
24 -10.5789 2.00000
25 -10.5549 2.00000
26 -10.4947 2.00000
27 -10.4569 2.00000
28 -10.3391 2.00000
29 -10.0423 2.00000
30 -9.8412 2.00000
31 -9.6953 2.00000
32 -9.6700 2.00000
33 -9.5233 2.00000
34 -9.3544 2.00000
35 -8.9627 2.00000
36 -8.8554 2.00000
37 -8.6789 2.00000
38 -6.5897 1.99859
39 -5.4973 -0.00000
40 -2.6503 -0.00000
41 -1.3999 -0.00000
42 0.3237 0.00000
43 0.7594 0.00000
44 1.2330 0.00000
45 1.4386 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4790 2.00000
2 -30.4087 2.00000
3 -30.2180 2.00000
4 -30.1617 2.00000
5 -29.6821 2.00000
6 -29.5753 2.00000
7 -29.5122 2.00000
8 -29.2444 2.00000
9 -27.2547 2.00000
10 -20.3944 2.00000
11 -14.9638 2.00000
12 -14.5759 2.00000
13 -13.8267 2.00000
14 -12.8475 2.00000
15 -12.6402 2.00000
16 -12.3676 2.00000
17 -12.1289 2.00000
18 -12.0243 2.00000
19 -11.9846 2.00000
20 -11.8183 2.00000
21 -11.7341 2.00000
22 -10.7524 2.00000
23 -10.6738 2.00000
24 -10.5803 2.00000
25 -10.5565 2.00000
26 -10.4959 2.00000
27 -10.4585 2.00000
28 -10.3404 2.00000
29 -10.0439 2.00000
30 -9.8426 2.00000
31 -9.6966 2.00000
32 -9.6714 2.00000
33 -9.5247 2.00000
34 -9.3560 2.00000
35 -8.9649 2.00000
36 -8.8578 2.00000
37 -8.6811 2.00000
38 -6.5907 2.00100
39 -5.5016 -0.00000
40 -2.6568 -0.00000
41 -1.3864 -0.00000
42 0.4348 0.00000
43 0.7114 0.00000
44 1.0076 0.00000
45 1.3430 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4791 2.00000
2 -30.4081 2.00000
3 -30.2187 2.00000
4 -30.1614 2.00000
5 -29.6820 2.00000
6 -29.5756 2.00000
7 -29.5123 2.00000
8 -29.2442 2.00000
9 -27.2545 2.00000
10 -20.3944 2.00000
11 -14.9637 2.00000
12 -14.5771 2.00000
13 -13.8255 2.00000
14 -12.8470 2.00000
15 -12.6401 2.00000
16 -12.3677 2.00000
17 -12.1292 2.00000
18 -12.0222 2.00000
19 -11.9854 2.00000
20 -11.8204 2.00000
21 -11.7339 2.00000
22 -10.7524 2.00000
23 -10.6687 2.00000
24 -10.5779 2.00000
25 -10.5558 2.00000
26 -10.4967 2.00000
27 -10.4645 2.00000
28 -10.3401 2.00000
29 -10.0448 2.00000
30 -9.8432 2.00000
31 -9.6973 2.00000
32 -9.6710 2.00000
33 -9.5250 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.857 27.713 0.003 -0.002 0.004 0.005 -0.003 0.008
27.713 38.683 0.004 -0.003 0.006 0.007 -0.005 0.011
0.003 0.004 4.373 -0.000 0.001 8.160 -0.000 0.002
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0.004 0.006 0.001 -0.001 4.378 0.002 -0.001 8.169
0.005 0.007 8.160 -0.000 0.002 15.237 -0.000 0.003
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0.008 0.011 0.002 -0.001 8.169 0.003 -0.002 15.255
total augmentation occupancy for first ion, spin component: 1
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0.315 -0.196 -0.168 5.803 0.024 0.072 -1.963 -0.006
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0.368 -0.227 -0.258 -0.006 -1.982 0.109 0.002 0.705
------------------------ 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 773.10064 2085.77415 -1303.42522 -284.17313 58.09102 -377.67276
Hartree 2503.47251 3935.73478 738.64372 -228.74504 81.92436 -337.59040
E(xc) -406.52636 -407.17982 -407.20143 -0.03151 -0.04997 -0.08299
Local -4325.88913 -7145.34524 -532.81144 506.82758 -152.10336 728.81763
n-local -302.55880 -308.83510 -310.38560 -0.42821 -2.59840 2.01253
augment 144.89918 156.37408 150.66877 1.13365 2.20952 -3.96670
Kinetic 1582.68813 1642.77285 1630.04199 3.42155 12.81452 -10.96052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7352040 -20.6256664 -14.3905803 -1.9950973 0.2876858 0.5567832
in kB -17.1997004 -33.0459751 -23.0562615 -3.1964997 0.4609236 0.8920654
external PRESSURE = -24.4339790 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
-----------------------------------------------------------------------------------------------
0.868E+01 -.291E+02 -.606E+01 -.110E+02 0.297E+02 0.701E+01 0.249E+01 -.134E+01 -.100E+01 0.204E-03 -.146E-03 -.279E-04
0.127E+02 -.774E+01 -.221E+02 -.175E+02 0.620E+01 0.234E+02 0.418E+01 0.136E+01 -.227E+01 -.776E-04 0.278E-03 -.745E-04
0.661E+02 -.398E+01 -.525E+02 -.788E+02 0.285E+01 0.582E+02 0.125E+02 0.133E+01 -.549E+01 -.418E-03 -.351E-04 0.422E-04
0.202E+02 -.214E+03 0.324E+03 -.173E+02 0.240E+03 -.365E+03 -.284E+01 -.268E+02 0.414E+02 0.263E-03 -.122E-03 0.461E-03
-.160E+03 -.205E+03 -.294E+03 0.184E+03 0.231E+03 0.328E+03 -.245E+02 -.263E+02 -.342E+02 0.179E-03 -.116E-03 -.490E-03
0.371E+03 -.951E+02 -.113E+03 -.420E+03 0.921E+02 0.127E+03 0.481E+02 0.301E+01 -.137E+02 0.455E-03 -.763E-03 -.337E-03
0.361E+03 0.353E+02 -.192E+03 -.404E+03 -.284E+02 0.213E+03 0.436E+02 -.659E+01 -.214E+02 -.936E-04 0.642E-03 -.190E-03
-.652E+02 0.253E+03 -.305E+03 0.816E+02 -.289E+03 0.333E+03 -.159E+02 0.370E+02 -.275E+02 -.185E-03 0.500E-03 -.401E-03
-.383E+03 -.143E+03 0.110E+03 0.421E+03 0.148E+03 -.124E+03 -.388E+02 -.547E+01 0.140E+02 0.131E-02 0.306E-03 -.443E-03
0.202E+03 0.178E+03 0.331E+03 -.210E+03 -.199E+03 -.369E+03 0.830E+01 0.219E+02 0.396E+02 0.551E-04 0.378E-03 0.606E-04
-.356E+02 0.658E+02 0.374E+03 0.105E+02 -.591E+02 -.400E+03 0.251E+02 -.690E+01 0.258E+02 -.852E-03 0.604E-03 -.931E-03
-.432E+03 0.167E+03 -.144E+03 0.461E+03 -.176E+03 0.167E+03 -.283E+02 0.876E+01 -.231E+02 0.380E-03 0.579E-03 0.118E-03
-----------------------------------------------------------------------------------------------
-.338E+02 0.140E+00 0.799E+01 -.568E-13 -.114E-12 0.000E+00 0.338E+02 -.129E+00 -.797E+01 0.122E-02 0.210E-02 -.221E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.04119 7.55548 5.42095 0.144834 -0.745270 -0.047608
2.95991 4.16170 5.42462 -0.587856 -0.180539 -1.036806
3.60340 5.85320 5.26602 -0.190820 0.194236 0.155837
3.14323 8.40341 4.06780 0.093368 -0.578545 0.399622
3.84346 8.38505 6.52268 -0.074298 -0.430699 -0.298876
1.52144 7.45181 5.85298 -0.052637 0.002309 0.004923
1.54409 4.42887 6.11188 0.192230 0.341269 -0.246015
3.56320 2.98418 6.33803 0.478424 0.989675 -0.378834
4.97032 6.09918 4.77289 -0.544535 -0.380879 0.250281
2.68551 3.41316 3.98504 0.213261 1.016478 1.216793
5.15414 3.65522 3.91065 -0.032148 -0.174152 -0.154490
6.21414 3.33625 4.79918 0.360178 -0.053884 0.135174
-----------------------------------------------------------------------------------
total drift: 0.013781 0.012883 0.018592
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.0905576226 eV
energy without entropy= -59.1021539663 energy(sigma->0) = -59.09442307
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.616 0.914 0.476 2.006
2 0.610 0.875 0.434 1.919
3 0.979 2.022 0.017 3.017
4 1.476 3.740 0.006 5.221
5 1.476 3.742 0.006 5.223
6 1.475 3.749 0.006 5.230
7 1.475 3.744 0.006 5.225
8 1.477 3.735 0.006 5.218
9 1.493 3.631 0.009 5.133
10 1.476 3.726 0.005 5.207
11 1.511 3.543 0.011 5.065
12 1.510 3.537 0.011 5.058
--------------------------------------------------
tot 15.57 36.96 0.99 53.52
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 170.466
User time (sec): 169.718
System time (sec): 0.748
Elapsed time (sec): 170.912
Maximum memory used (kb): 910844.
Average memory used (kb): N/A
Minor page faults: 149059
Major page faults: 0
Voluntary context switches: 3512