./iterations/neb0_image02_iter77_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 03:20:22
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 0.302 0.745 0.541- 6 1.58 5 1.59 4 1.59 3 1.73
2 0.295 0.426 0.535- 7 1.58 8 1.58 10 1.59 3 1.73
3 0.365 0.584 0.527- 9 1.44 2 1.73 1 1.73
4 0.318 0.823 0.403- 1 1.59
5 0.383 0.824 0.652- 1 1.59
6 0.149 0.740 0.580- 1 1.58
7 0.160 0.460 0.610- 2 1.58
8 0.375 0.321 0.623- 2 1.58
9 0.505 0.601 0.500- 3 1.44
10 0.251 0.362 0.396- 2 1.59
11 0.504 0.360 0.398- 12 1.43
12 0.615 0.330 0.483- 11 1.43
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.302470590 0.744706680 0.540711650
0.295489290 0.425773630 0.534880360
0.364903500 0.583634420 0.526596350
0.317595520 0.822686070 0.403082740
0.383268270 0.823783610 0.652092850
0.149075470 0.739510200 0.580130530
0.160299170 0.459551960 0.610115550
0.375357030 0.320889320 0.622672370
0.505302380 0.600660730 0.499865210
0.251104930 0.361855390 0.396136870
0.504226210 0.359613750 0.398127620
0.615311370 0.330086030 0.482858620
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)
0.30247059 0.74470668 0.54071165
0.29548929 0.42577363 0.53488036
0.36490350 0.58363442 0.52659635
0.31759552 0.82268607 0.40308274
0.38326827 0.82378361 0.65209285
0.14907547 0.73951020 0.58013053
0.16029917 0.45955196 0.61011555
0.37535703 0.32088932 0.62267237
0.50530238 0.60066073 0.49986521
0.25110493 0.36185539 0.39613687
0.50422621 0.35961375 0.39812762
0.61531137 0.33008603 0.48285862
position of ions in cartesian coordinates (Angst):
3.02470590 7.44706680 5.40711650
2.95489290 4.25773630 5.34880360
3.64903500 5.83634420 5.26596350
3.17595520 8.22686070 4.03082740
3.83268270 8.23783610 6.52092850
1.49075470 7.39510200 5.80130530
1.60299170 4.59551960 6.10115550
3.75357030 3.20889320 6.22672370
5.05302380 6.00660730 4.99865210
2.51104930 3.61855390 3.96136870
5.04226210 3.59613750 3.98127620
6.15311370 3.30086030 4.82858620
--------------------------------------------------------------------------------------------------------
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 241661. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1613. 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 2265
Maximum index for augmentation-charges 4056 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.8033041E+03 (-0.2581269E+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 = 1790.49875351
-Hartree energ DENC = -7292.16395630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57875068
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00600736
eigenvalues EBANDS = -443.42932965
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.30409426 eV
energy without entropy = 803.29808689 energy(sigma->0) = 803.30209180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6958756E+03 (-0.6785126E+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 = 1790.49875351
-Hartree energ DENC = -7292.16395630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57875068
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00307153
eigenvalues EBANDS = -1139.30194931
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.42853876 eV
energy without entropy = 107.42546723 energy(sigma->0) = 107.42751491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1672084E+03 (-0.1666829E+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 = 1790.49875351
-Hartree energ DENC = -7292.16395630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57875068
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1306.50872285
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77985683 eV
energy without entropy = -59.78130631 energy(sigma->0) = -59.78033999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5104557E+01 (-0.5090159E+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 = 1790.49875351
-Hartree energ DENC = -7292.16395630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57875068
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01324942
eigenvalues EBANDS = -1311.62507983
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.88441387 eV
energy without entropy = -64.89766329 energy(sigma->0) = -64.88883034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.5961808E-01 (-0.5950606E-01)
number of electron 76.0000425 magnetization
augmentation part 11.8812853 magnetization
Broyden mixing:
rms(total) = 0.20581E+01 rms(broyden)= 0.20489E+01
rms(prec ) = 0.23473E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7292.16395630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57875068
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01326874
eigenvalues EBANDS = -1311.68471723
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.94403195 eV
energy without entropy = -64.95730069 energy(sigma->0) = -64.94845486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5167805E+01 (-0.1777839E+01)
number of electron 76.0000398 magnetization
augmentation part 11.2019243 magnetization
Broyden mixing:
rms(total) = 0.10837E+01 rms(broyden)= 0.10829E+01
rms(prec ) = 0.11454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
1.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7378.31983314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41698745
PAW double counting = 6513.63991251 -6527.73773851
entropy T*S EENTRO = 0.01159686
eigenvalues EBANDS = -1224.01840932
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77622685 eV
energy without entropy = -59.78782371 energy(sigma->0) = -59.78009247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.2693171E+00 (-0.1240820E+00)
number of electron 76.0000396 magnetization
augmentation part 11.1537587 magnetization
Broyden mixing:
rms(total) = 0.42011E+00 rms(broyden)= 0.42004E+00
rms(prec ) = 0.45454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
1.0976 1.7363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7392.98553121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48903272
PAW double counting = 8003.14718668 -8016.21907508
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1211.18137658
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50690979 eV
energy without entropy = -59.51850616 energy(sigma->0) = -59.51077525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1925437E-01 (-0.1675375E-01)
number of electron 76.0000397 magnetization
augmentation part 11.1588077 magnetization
Broyden mixing:
rms(total) = 0.12983E+00 rms(broyden)= 0.12981E+00
rms(prec ) = 0.14648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
2.3207 1.1153 1.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7399.35826867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93644465
PAW double counting = 8795.35687718 -8807.80381593
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1205.86174636
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48765542 eV
energy without entropy = -59.49925183 energy(sigma->0) = -59.49152089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.5983763E-02 (-0.2281774E-02)
number of electron 76.0000396 magnetization
augmentation part 11.1571119 magnetization
Broyden mixing:
rms(total) = 0.34396E-01 rms(broyden)= 0.34317E-01
rms(prec ) = 0.41722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
2.3920 1.4293 1.0143 0.9091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7403.76910062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21632514
PAW double counting = 9092.93346448 -9105.13849163
entropy T*S EENTRO = 0.01159702
eigenvalues EBANDS = -1201.97869086
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49363918 eV
energy without entropy = -59.50523620 energy(sigma->0) = -59.49750485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1839468E-02 (-0.5556614E-03)
number of electron 76.0000396 magnetization
augmentation part 11.1552870 magnetization
Broyden mixing:
rms(total) = 0.17589E-01 rms(broyden)= 0.17583E-01
rms(prec ) = 0.23352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
2.3991 1.7486 1.0215 1.0215 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7404.91213129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26532734
PAW double counting = 9087.09136490 -9099.27105216
entropy T*S EENTRO = 0.01159793
eigenvalues EBANDS = -1200.91184267
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49547865 eV
energy without entropy = -59.50707658 energy(sigma->0) = -59.49934463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) :-0.1552110E-02 (-0.1332139E-03)
number of electron 76.0000396 magnetization
augmentation part 11.1562406 magnetization
Broyden mixing:
rms(total) = 0.67547E-02 rms(broyden)= 0.67441E-02
rms(prec ) = 0.12178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
2.3886 2.1408 1.1449 0.9905 1.0057 1.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7405.48974882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27540678
PAW double counting = 9066.85567725 -9079.02512105
entropy T*S EENTRO = 0.01159917
eigenvalues EBANDS = -1200.35610138
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49703076 eV
energy without entropy = -59.50862993 energy(sigma->0) = -59.50089715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1312085E-02 (-0.2681852E-04)
number of electron 76.0000396 magnetization
augmentation part 11.1558501 magnetization
Broyden mixing:
rms(total) = 0.29181E-02 rms(broyden)= 0.29152E-02
rms(prec ) = 0.73676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.7079 2.4973 1.4667 1.1032 0.9481 0.9717 0.9717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7406.06753000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29091772
PAW double counting = 9057.81603745 -9069.98570136
entropy T*S EENTRO = 0.01160118
eigenvalues EBANDS = -1199.79492513
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49834284 eV
energy without entropy = -59.50994402 energy(sigma->0) = -59.50220990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1340368E-02 (-0.1911273E-04)
number of electron 76.0000396 magnetization
augmentation part 11.1556594 magnetization
Broyden mixing:
rms(total) = 0.22647E-02 rms(broyden)= 0.22638E-02
rms(prec ) = 0.45907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
2.8322 2.4059 1.7944 0.9904 0.9904 1.1513 0.9553 0.9052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7406.59631537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30039759
PAW double counting = 9051.29591337 -9063.46576310
entropy T*S EENTRO = 0.01160344
eigenvalues EBANDS = -1199.27677644
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49968321 eV
energy without entropy = -59.51128665 energy(sigma->0) = -59.50355102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.7736707E-03 (-0.9699535E-05)
number of electron 76.0000396 magnetization
augmentation part 11.1556396 magnetization
Broyden mixing:
rms(total) = 0.13848E-02 rms(broyden)= 0.13840E-02
rms(prec ) = 0.29749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
3.0350 2.3248 2.3248 1.2655 0.9715 0.9715 1.0785 1.0785 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7406.84567477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30267437
PAW double counting = 9054.90370884 -9067.07252265
entropy T*S EENTRO = 0.01160486
eigenvalues EBANDS = -1199.03150483
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50045688 eV
energy without entropy = -59.51206174 energy(sigma->0) = -59.50432517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.5654532E-03 (-0.5881331E-05)
number of electron 76.0000396 magnetization
augmentation part 11.1556362 magnetization
Broyden mixing:
rms(total) = 0.73334E-03 rms(broyden)= 0.73114E-03
rms(prec ) = 0.14796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6799
4.2754 2.6408 2.3443 1.6342 0.9648 0.9648 1.0556 1.0556 1.0080 0.8550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7407.09553398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30413941
PAW double counting = 9057.48153894 -9069.64972341
entropy T*S EENTRO = 0.01160641
eigenvalues EBANDS = -1198.78430700
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50102233 eV
energy without entropy = -59.51262875 energy(sigma->0) = -59.50489114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1569608E-03 (-0.1433801E-05)
number of electron 76.0000396 magnetization
augmentation part 11.1556621 magnetization
Broyden mixing:
rms(total) = 0.48637E-03 rms(broyden)= 0.48619E-03
rms(prec ) = 0.95681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7316
4.9892 2.7261 2.3869 1.8444 0.9627 0.9627 1.1480 1.1480 1.0815 0.9348
0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7407.18099858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30407230
PAW double counting = 9057.29795205 -9069.46616394
entropy T*S EENTRO = 0.01160694
eigenvalues EBANDS = -1198.69890536
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50117930 eV
energy without entropy = -59.51278623 energy(sigma->0) = -59.50504827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1477713E-03 (-0.1030662E-05)
number of electron 76.0000396 magnetization
augmentation part 11.1556528 magnetization
Broyden mixing:
rms(total) = 0.26549E-03 rms(broyden)= 0.26517E-03
rms(prec ) = 0.53653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8121
5.8203 2.7821 2.3040 2.3040 1.4712 0.9578 0.9578 1.1892 1.0512 1.0512
0.8728 0.9840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7407.21735458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30396127
PAW double counting = 9057.21932073 -9069.38785206
entropy T*S EENTRO = 0.01160701
eigenvalues EBANDS = -1198.66226673
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50132707 eV
energy without entropy = -59.51293407 energy(sigma->0) = -59.50519607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.8104692E-04 (-0.4875110E-06)
number of electron 76.0000396 magnetization
augmentation part 11.1556512 magnetization
Broyden mixing:
rms(total) = 0.15223E-03 rms(broyden)= 0.15215E-03
rms(prec ) = 0.29078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9409
6.7943 3.1575 2.7764 2.4731 1.7573 0.9622 0.9622 1.2159 1.2159 1.1228
1.0209 0.8869 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7407.23121690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30389751
PAW double counting = 9056.79786512 -9068.96661808
entropy T*S EENTRO = 0.01160700
eigenvalues EBANDS = -1198.64820006
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50140811 eV
energy without entropy = -59.51301512 energy(sigma->0) = -59.50527711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 534
total energy-change (2. order) :-0.4231928E-04 (-0.3075493E-06)
number of electron 76.0000396 magnetization
augmentation part 11.1556535 magnetization
Broyden mixing:
rms(total) = 0.10543E-03 rms(broyden)= 0.10536E-03
rms(prec ) = 0.14984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9257
7.0673 3.6101 2.6087 2.3290 1.9079 1.2646 1.2646 0.9646 0.9646 1.1034
1.1034 1.0186 0.8767 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7407.23695399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30384502
PAW double counting = 9056.71441875 -9068.88313554
entropy T*S EENTRO = 0.01160697
eigenvalues EBANDS = -1198.64248893
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50145043 eV
energy without entropy = -59.51305741 energy(sigma->0) = -59.50531942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9784397E-05 (-0.7348040E-07)
number of electron 76.0000396 magnetization
augmentation part 11.1556535 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.49875351
-Hartree energ DENC = -7407.23836771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30385676
PAW double counting = 9056.93185208 -9069.10052712
entropy T*S EENTRO = 0.01160697
eigenvalues EBANDS = -1198.64113850
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50146022 eV
energy without entropy = -59.51306719 energy(sigma->0) = -59.50532921
--------------------------------------------------------------------------------------------------------
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 -95.6549 2 -95.7127 3 -75.1451 4 -85.5940 5 -85.5945
6 -85.7333 7 -85.5765 8 -85.7356 9 -86.1985 10 -85.7309
11 -87.8366 12 -87.5274
E-fermi : -6.4103 XC(G=0): -2.1850 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4394 2.00000
2 -30.6309 2.00000
3 -30.3487 2.00000
4 -30.2615 2.00000
5 -29.7143 2.00000
6 -29.6523 2.00000
7 -29.5691 2.00000
8 -29.5449 2.00000
9 -27.3925 2.00000
10 -20.6745 2.00000
11 -15.0494 2.00000
12 -14.6526 2.00000
13 -13.9513 2.00000
14 -13.0166 2.00000
15 -12.7525 2.00000
16 -12.4716 2.00000
17 -12.2058 2.00000
18 -12.0980 2.00000
19 -11.9378 2.00000
20 -11.9136 2.00000
21 -11.7617 2.00000
22 -10.9338 2.00000
23 -10.7350 2.00000
24 -10.6422 2.00000
25 -10.5726 2.00000
26 -10.5307 2.00000
27 -10.4941 2.00000
28 -10.4139 2.00000
29 -10.0747 2.00000
30 -9.9998 2.00000
31 -9.8121 2.00000
32 -9.7073 2.00000
33 -9.5211 2.00000
34 -9.4854 2.00000
35 -9.0597 2.00000
36 -8.9751 2.00000
37 -8.7084 2.00000
38 -6.5781 1.99866
39 -5.7164 -0.00001
40 -2.3320 -0.00000
41 -0.6104 0.00000
42 0.8828 0.00000
43 0.9705 0.00000
44 1.3882 0.00000
45 1.4744 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4406 2.00000
2 -30.6322 2.00000
3 -30.3501 2.00000
4 -30.2628 2.00000
5 -29.7155 2.00000
6 -29.6536 2.00000
7 -29.5705 2.00000
8 -29.5461 2.00000
9 -27.3941 2.00000
10 -20.6748 2.00000
11 -15.0504 2.00000
12 -14.6532 2.00000
13 -13.9522 2.00000
14 -13.0175 2.00000
15 -12.7534 2.00000
16 -12.4725 2.00000
17 -12.2071 2.00000
18 -12.0989 2.00000
19 -11.9388 2.00000
20 -11.9146 2.00000
21 -11.7628 2.00000
22 -10.9349 2.00000
23 -10.7365 2.00000
24 -10.6435 2.00000
25 -10.5741 2.00000
26 -10.5319 2.00000
27 -10.4957 2.00000
28 -10.4150 2.00000
29 -10.0763 2.00000
30 -10.0013 2.00000
31 -9.8136 2.00000
32 -9.7086 2.00000
33 -9.5226 2.00000
34 -9.4870 2.00000
35 -9.0627 2.00000
36 -8.9773 2.00000
37 -8.7103 2.00000
38 -6.5797 2.00218
39 -5.7204 -0.00001
40 -2.3408 -0.00000
41 -0.5476 0.00000
42 0.7373 0.00000
43 0.9532 0.00000
44 1.3345 0.00000
45 1.5246 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4408 2.00000
2 -30.6323 2.00000
3 -30.3498 2.00000
4 -30.2623 2.00000
5 -29.7158 2.00000
6 -29.6537 2.00000
7 -29.5706 2.00000
8 -29.5464 2.00000
9 -27.3939 2.00000
10 -20.6748 2.00000
11 -15.0503 2.00000
12 -14.6536 2.00000
13 -13.9519 2.00000
14 -13.0171 2.00000
15 -12.7534 2.00000
16 -12.4728 2.00000
17 -12.2071 2.00000
18 -12.0975 2.00000
19 -11.9405 2.00000
20 -11.9150 2.00000
21 -11.7627 2.00000
22 -10.9349 2.00000
23 -10.7328 2.00000
24 -10.6430 2.00000
25 -10.5718 2.00000
26 -10.5319 2.00000
27 -10.5008 2.00000
28 -10.4157 2.00000
29 -10.0767 2.00000
30 -10.0018 2.00000
31 -9.8131 2.00000
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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
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27.688 38.648 0.006 -0.000 -0.001 0.012 -0.000 -0.002
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-0.001 -0.002 0.002 -0.001 8.171 0.004 -0.001 15.257
total augmentation occupancy for first ion, spin component: 1
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0.204 -0.139 -0.155 -0.017 -2.101 0.073 0.007 0.750
------------------------ 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 1055.96086 2013.95990 -1279.42690 -364.67229 153.41317 -260.60444
Hartree 2724.46078 3896.80538 785.97446 -287.61824 146.38866 -266.55279
E(xc) -407.48841 -408.46377 -408.39379 -0.05514 -0.01368 -0.03601
Local -4820.29261 -7039.01305 -610.21639 643.66542 -307.94162 549.10664
n-local -299.97129 -308.52165 -310.51372 -1.17403 -1.32484 4.34707
augment 143.36525 157.27029 151.47560 1.62407 1.65541 -5.06322
Kinetic 1574.43639 1656.48413 1639.92726 7.75414 8.07344 -21.70389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4503985 -11.4001272 -11.0948508 -0.4760691 0.2505346 -0.5066541
in kB -15.1412143 -18.2650253 -17.7759185 -0.7627472 0.4014008 -0.8117497
external PRESSURE = -17.0607194 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
-----------------------------------------------------------------------------------------------
0.226E+02 -.547E+02 -.691E+01 -.226E+02 0.536E+02 0.699E+01 0.528E-01 0.119E+01 -.666E-01 0.492E-04 -.933E-04 -.590E-04
0.396E+02 0.279E+02 -.146E+02 -.417E+02 -.260E+02 0.163E+02 0.194E+01 -.191E+01 -.156E+01 -.543E-04 0.110E-03 -.130E-03
0.604E+02 -.260E+02 -.247E+02 -.734E+02 0.244E+02 0.289E+02 0.129E+02 0.183E+01 -.413E+01 -.407E-03 0.487E-04 0.808E-04
0.967E+01 -.232E+03 0.339E+03 -.501E+01 0.256E+03 -.382E+03 -.462E+01 -.242E+02 0.429E+02 -.313E-04 -.505E-04 0.293E-03
-.155E+03 -.236E+03 -.303E+03 0.180E+03 0.261E+03 0.338E+03 -.253E+02 -.246E+02 -.350E+02 -.421E-04 -.269E-03 -.391E-03
0.382E+03 -.128E+03 -.104E+03 -.430E+03 0.127E+03 0.117E+03 0.486E+02 0.131E+01 -.127E+02 0.378E-03 -.536E-03 -.286E-03
0.371E+03 0.587E+02 -.222E+03 -.414E+03 -.488E+02 0.246E+03 0.422E+02 -.998E+01 -.236E+02 -.478E-05 0.400E-03 -.150E-03
-.641E+02 0.278E+03 -.327E+03 0.888E+02 -.311E+03 0.356E+03 -.247E+02 0.332E+02 -.283E+02 -.183E-03 0.349E-03 -.270E-03
-.430E+03 -.147E+03 0.549E+02 0.473E+03 0.151E+03 -.628E+02 -.439E+02 -.435E+01 0.793E+01 0.110E-02 0.219E-03 -.104E-03
0.232E+03 0.185E+03 0.348E+03 -.247E+03 -.205E+03 -.390E+03 0.148E+02 0.196E+02 0.425E+02 -.104E-03 0.255E-03 -.742E-04
-.322E+02 0.983E+02 0.390E+03 0.777E+01 -.930E+02 -.414E+03 0.247E+02 -.555E+01 0.245E+02 -.565E-03 0.292E-03 -.560E-03
-.455E+03 0.182E+03 -.119E+03 0.484E+03 -.190E+03 0.141E+03 -.287E+02 0.783E+01 -.218E+02 0.360E-03 0.378E-03 0.684E-04
-----------------------------------------------------------------------------------------------
-.179E+02 0.572E+01 0.934E+01 -.114E-12 -.284E-13 0.853E-13 0.179E+02 -.572E+01 -.936E+01 0.499E-03 0.110E-02 -.158E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02471 7.44707 5.40712 0.035316 0.070926 0.017087
2.95489 4.25774 5.34880 -0.206156 0.055214 0.195173
3.64903 5.83634 5.26596 -0.090868 0.239327 0.097839
3.17596 8.22686 4.03083 0.044564 -0.014405 0.109412
3.83268 8.23784 6.52093 -0.030291 0.007235 -0.095381
1.49075 7.39510 5.80131 0.079219 -0.049047 -0.043051
1.60299 4.59552 6.10116 -0.340306 -0.003817 0.135178
3.75357 3.20889 6.22672 0.006757 0.054831 -0.035162
5.05302 6.00661 4.99865 -0.027693 -0.126780 -0.034057
2.51105 3.61855 3.96137 0.176063 -0.043077 -0.040049
5.04226 3.59614 3.98128 0.260059 -0.200591 -0.213051
6.15311 3.30086 4.82859 0.093337 0.010185 -0.093938
-----------------------------------------------------------------------------------
total drift: 0.010625 0.004091 -0.014112
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.5014602176 eV
energy without entropy= -59.5130671886 energy(sigma->0) = -59.50532921
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.625 0.951 0.504 2.080
2 0.624 0.953 0.508 2.084
3 0.974 2.099 0.020 3.094
4 1.475 3.748 0.006 5.229
5 1.475 3.748 0.006 5.229
6 1.475 3.748 0.006 5.229
7 1.475 3.754 0.006 5.235
8 1.475 3.750 0.006 5.231
9 1.492 3.641 0.010 5.143
10 1.475 3.747 0.006 5.228
11 1.510 3.544 0.010 5.065
12 1.511 3.531 0.010 5.053
--------------------------------------------------
tot 15.59 37.21 1.10 53.90
total amount of memory used by VASP MPI-rank0 241661. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1613. 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): 171.988
User time (sec): 171.188
System time (sec): 0.800
Elapsed time (sec): 172.350
Maximum memory used (kb): 908592.
Average memory used (kb): N/A
Minor page faults: 158290
Major page faults: 0
Voluntary context switches: 4125