./iterations/neb0_image01_iter25_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 00:16:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.300 0.750 0.545- 6 1.58 5 1.58 4 1.58 3 1.72
2 0.287 0.424 0.542- 8 1.58 7 1.59 10 1.59 3 1.76
3 0.352 0.587 0.530- 9 1.44 1 1.72 2 1.76
4 0.315 0.831 0.409- 1 1.58
5 0.385 0.830 0.652- 1 1.58
6 0.148 0.747 0.588- 1 1.58
7 0.145 0.450 0.608- 2 1.59
8 0.369 0.324 0.632- 2 1.58
9 0.488 0.596 0.480- 3 1.44
10 0.269 0.354 0.401- 2 1.59
11 0.528 0.344 0.387- 12 1.42
12 0.640 0.336 0.474- 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)
0.299573270 0.750303090 0.544828950
0.287073100 0.424204480 0.542056010
0.352458270 0.586907270 0.529692780
0.314912340 0.830715290 0.409338180
0.385049070 0.829862540 0.651638760
0.147750310 0.746572330 0.588042460
0.144733810 0.450125050 0.607672420
0.368755920 0.324342600 0.632496210
0.487689050 0.595962630 0.480119440
0.268521680 0.354171280 0.400648590
0.527822810 0.344060110 0.386768440
0.640064080 0.335525110 0.473968500
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)
0.29957327 0.75030309 0.54482895
0.28707310 0.42420448 0.54205601
0.35245827 0.58690727 0.52969278
0.31491234 0.83071529 0.40933818
0.38504907 0.82986254 0.65163876
0.14775031 0.74657233 0.58804246
0.14473381 0.45012505 0.60767242
0.36875592 0.32434260 0.63249621
0.48768905 0.59596263 0.48011944
0.26852168 0.35417128 0.40064859
0.52782281 0.34406011 0.38676844
0.64006408 0.33552511 0.47396850
position of ions in cartesian coordinates (Angst):
2.99573270 7.50303090 5.44828950
2.87073100 4.24204480 5.42056010
3.52458270 5.86907270 5.29692780
3.14912340 8.30715290 4.09338180
3.85049070 8.29862540 6.51638760
1.47750310 7.46572330 5.88042460
1.44733810 4.50125050 6.07672420
3.68755920 3.24342600 6.32496210
4.87689050 5.95962630 4.80119440
2.68521680 3.54171280 4.00648590
5.27822810 3.44060110 3.86768440
6.40064080 3.35525110 4.73968500
--------------------------------------------------------------------------------------------------------
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 241675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1627. 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 2295
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8035824E+03 (-0.2577845E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7105.12546785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38892404
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00673914
eigenvalues EBANDS = -442.27231574
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.58236008 eV
energy without entropy = 803.58909922 energy(sigma->0) = 803.58460646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.6958067E+03 (-0.6791865E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7105.12546785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38892404
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00611650
eigenvalues EBANDS = -1138.09189853
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.77563293 eV
energy without entropy = 107.76951644 energy(sigma->0) = 107.77359410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 830
total energy-change (2. order) :-0.1677067E+03 (-0.1672537E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7105.12546785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38892404
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00367663
eigenvalues EBANDS = -1305.79614014
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.93104855 eV
energy without entropy = -59.93472518 energy(sigma->0) = -59.93227409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.5017644E+01 (-0.5002160E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7105.12546785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38892404
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01469551
eigenvalues EBANDS = -1310.82480265
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.94869219 eV
energy without entropy = -64.96338769 energy(sigma->0) = -64.95359069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.5722901E-01 (-0.5705053E-01)
number of electron 75.9999900 magnetization
augmentation part 11.8899421 magnetization
Broyden mixing:
rms(total) = 0.20588E+01 rms(broyden)= 0.20497E+01
rms(prec ) = 0.23441E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7105.12546785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38892404
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01468844
eigenvalues EBANDS = -1310.88202460
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.00592120 eV
energy without entropy = -65.02060964 energy(sigma->0) = -65.01081734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5080329E+01 (-0.1773056E+01)
number of electron 75.9999900 magnetization
augmentation part 11.2055724 magnetization
Broyden mixing:
rms(total) = 0.10973E+01 rms(broyden)= 0.10966E+01
rms(prec ) = 0.11573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
1.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7192.86140123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29093342
PAW double counting = 6519.72754723 -6533.85969624
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1221.75116537
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.92559196 eV
energy without entropy = -59.93718829 energy(sigma->0) = -59.92945740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) : 0.2701187E+00 (-0.9755213E-01)
number of electron 75.9999899 magnetization
augmentation part 11.1558439 magnetization
Broyden mixing:
rms(total) = 0.41616E+00 rms(broyden)= 0.41610E+00
rms(prec ) = 0.44992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
1.0760 1.7430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7207.64682994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35790716
PAW double counting = 8034.07211735 -8047.18898412
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1208.77787394
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65547322 eV
energy without entropy = -59.66706959 energy(sigma->0) = -59.65933868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.1121075E-01 (-0.1426085E-01)
number of electron 75.9999899 magnetization
augmentation part 11.1573163 magnetization
Broyden mixing:
rms(total) = 0.12977E+00 rms(broyden)= 0.12975E+00
rms(prec ) = 0.14558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.3473 1.1273 1.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7214.36479605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82033548
PAW double counting = 8837.68514219 -8850.15773749
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1203.15539687
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64426247 eV
energy without entropy = -59.65585883 energy(sigma->0) = -59.64812792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.8253171E-02 (-0.2036749E-02)
number of electron 75.9999900 magnetization
augmentation part 11.1577531 magnetization
Broyden mixing:
rms(total) = 0.34052E-01 rms(broyden)= 0.33990E-01
rms(prec ) = 0.40655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
2.4150 1.4384 1.0261 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7218.72164392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09269438
PAW double counting = 9135.10833673 -9147.30720306
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1199.35289004
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65251564 eV
energy without entropy = -59.66411201 energy(sigma->0) = -59.65638109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1565242E-02 (-0.4257044E-03)
number of electron 75.9999900 magnetization
augmentation part 11.1558503 magnetization
Broyden mixing:
rms(total) = 0.18746E-01 rms(broyden)= 0.18743E-01
rms(prec ) = 0.23667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
2.4213 1.7843 1.0171 1.0171 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7219.79215538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13723053
PAW double counting = 9121.86960403 -9134.04988794
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1198.34706239
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65408088 eV
energy without entropy = -59.66567725 energy(sigma->0) = -59.65794634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) :-0.1650835E-02 (-0.1423104E-03)
number of electron 75.9999899 magnetization
augmentation part 11.1559175 magnetization
Broyden mixing:
rms(total) = 0.67638E-02 rms(broyden)= 0.67519E-02
rms(prec ) = 0.11419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.3825 2.2505 1.1500 1.0136 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7220.45132559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15090701
PAW double counting = 9092.98789114 -9105.16086709
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1197.71052745
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65573172 eV
energy without entropy = -59.66732808 energy(sigma->0) = -59.65959717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 905
total energy-change (2. order) :-0.1340225E-02 (-0.3046703E-04)
number of electron 75.9999899 magnetization
augmentation part 11.1557832 magnetization
Broyden mixing:
rms(total) = 0.26725E-02 rms(broyden)= 0.26691E-02
rms(prec ) = 0.66146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5706
2.9379 2.4683 1.5317 1.1103 0.9887 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7220.98564051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16334209
PAW double counting = 9080.36966332 -9092.54185205
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1197.19077506
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65707194 eV
energy without entropy = -59.66866831 energy(sigma->0) = -59.66093740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.1369191E-02 (-0.1539322E-04)
number of electron 75.9999899 magnetization
augmentation part 11.1555825 magnetization
Broyden mixing:
rms(total) = 0.26004E-02 rms(broyden)= 0.25998E-02
rms(prec ) = 0.43774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
2.7887 2.4052 1.8490 1.1051 0.9978 0.9978 0.9847 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7221.50791571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17246705
PAW double counting = 9072.94171080 -9085.11378641
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.67910714
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65844113 eV
energy without entropy = -59.67003750 energy(sigma->0) = -59.66230659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.6859083E-03 (-0.6562102E-05)
number of electron 75.9999899 magnetization
augmentation part 11.1554585 magnetization
Broyden mixing:
rms(total) = 0.10517E-02 rms(broyden)= 0.10511E-02
rms(prec ) = 0.26712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5906
3.1634 2.3947 2.3947 1.3853 0.9696 0.9696 1.0722 1.0722 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7221.70016965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17409798
PAW double counting = 9079.12439677 -9091.29583148
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.48981093
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65912704 eV
energy without entropy = -59.67072341 energy(sigma->0) = -59.66299250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.5627146E-03 (-0.6597219E-05)
number of electron 75.9999899 magnetization
augmentation part 11.1555653 magnetization
Broyden mixing:
rms(total) = 0.76426E-03 rms(broyden)= 0.76323E-03
rms(prec ) = 0.13806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6823
4.1996 2.6313 2.3220 1.7168 0.9656 0.9656 0.8746 1.0387 1.0387 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7221.95675147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17507053
PAW double counting = 9080.67390528 -9092.84437805
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.23572633
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65968975 eV
energy without entropy = -59.67128613 energy(sigma->0) = -59.66355521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1266025E-03 (-0.1267854E-05)
number of electron 75.9999899 magnetization
augmentation part 11.1555665 magnetization
Broyden mixing:
rms(total) = 0.46199E-03 rms(broyden)= 0.46172E-03
rms(prec ) = 0.88652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7303
4.8833 2.8175 2.4280 1.8599 0.9648 0.9648 1.1484 1.1484 1.1407 0.9417
0.7357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7222.02800593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17513417
PAW double counting = 9080.22771066 -9092.39851056
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.16433497
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65981636 eV
energy without entropy = -59.67141273 energy(sigma->0) = -59.66368181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1270470E-03 (-0.8500398E-06)
number of electron 75.9999899 magnetization
augmentation part 11.1555327 magnetization
Broyden mixing:
rms(total) = 0.29996E-03 rms(broyden)= 0.29970E-03
rms(prec ) = 0.52366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7972
5.8100 2.8155 2.4101 2.0213 1.3557 1.3557 0.9628 0.9628 1.0499 0.9705
0.9705 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7222.06121029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17517001
PAW double counting = 9080.51862242 -9092.68978677
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.13092906
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65994340 eV
energy without entropy = -59.67153978 energy(sigma->0) = -59.66380886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.6393566E-04 (-0.3424947E-06)
number of electron 75.9999899 magnetization
augmentation part 11.1555305 magnetization
Broyden mixing:
rms(total) = 0.12987E-03 rms(broyden)= 0.12981E-03
rms(prec ) = 0.28778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9336
6.8634 3.0974 2.7916 2.4856 1.7059 0.9631 0.9631 1.2340 1.2340 1.0387
1.0022 0.9549 0.8029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7222.07144966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17512971
PAW double counting = 9079.94840299 -9092.11969260
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.12058805
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66000734 eV
energy without entropy = -59.67160371 energy(sigma->0) = -59.66387280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.4935458E-04 (-0.3305435E-06)
number of electron 75.9999899 magnetization
augmentation part 11.1555360 magnetization
Broyden mixing:
rms(total) = 0.12379E-03 rms(broyden)= 0.12373E-03
rms(prec ) = 0.16310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9218
7.2129 3.6317 2.6276 2.3665 1.8387 1.2304 1.2304 0.9669 0.9669 1.0694
1.0694 1.0341 0.8551 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7222.07418284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17496511
PAW double counting = 9079.58308098 -9091.75432713
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.11778308
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66005669 eV
energy without entropy = -59.67165307 energy(sigma->0) = -59.66392215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.8477192E-05 (-0.6738341E-07)
number of electron 75.9999899 magnetization
augmentation part 11.1555360 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1602.78409012
-Hartree energ DENC = -7222.07492530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17496110
PAW double counting = 9079.84900478 -9092.02019568
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.11710034
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66006517 eV
energy without entropy = -59.67166155 energy(sigma->0) = -59.66393063
--------------------------------------------------------------------------------------------------------
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 -95.6104 2 -95.8339 3 -75.1504 4 -85.5939 5 -85.5872
6 -85.7783 7 -85.7953 8 -85.8620 9 -86.1746 10 -85.7547
11 -87.3676 12 -87.2494
E-fermi : -6.4087 XC(G=0): -2.2076 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.1072 2.00000
2 -30.6261 2.00000
3 -30.4446 2.00000
4 -30.3010 2.00000
5 -29.8018 2.00000
6 -29.7310 2.00000
7 -29.6938 2.00000
8 -29.5354 2.00000
9 -26.9781 2.00000
10 -20.6010 2.00000
11 -14.7179 2.00000
12 -14.6155 2.00000
13 -13.9180 2.00000
14 -12.9931 2.00000
15 -12.6021 2.00000
16 -12.1889 2.00000
17 -12.1520 2.00000
18 -11.9815 2.00000
19 -11.9479 2.00000
20 -11.9250 2.00000
21 -11.8567 2.00000
22 -10.9190 2.00000
23 -10.8075 2.00000
24 -10.6982 2.00000
25 -10.6668 2.00000
26 -10.5618 2.00000
27 -10.5553 2.00000
28 -10.4964 2.00000
29 -10.1685 2.00000
30 -10.0342 2.00000
31 -9.8905 2.00000
32 -9.7940 2.00000
33 -9.6484 2.00000
34 -9.4772 2.00000
35 -8.7814 2.00000
36 -8.6417 2.00000
37 -8.5854 2.00000
38 -6.5762 1.99799
39 -5.2948 -0.00000
40 -2.3246 -0.00000
41 -0.6831 0.00000
42 0.8399 0.00000
43 0.9441 0.00000
44 1.3385 0.00000
45 1.4498 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.1085 2.00000
2 -30.6275 2.00000
3 -30.4459 2.00000
4 -30.3023 2.00000
5 -29.8028 2.00000
6 -29.7324 2.00000
7 -29.6953 2.00000
8 -29.5367 2.00000
9 -26.9797 2.00000
10 -20.6014 2.00000
11 -14.7184 2.00000
12 -14.6166 2.00000
13 -13.9188 2.00000
14 -12.9942 2.00000
15 -12.6030 2.00000
16 -12.1900 2.00000
17 -12.1530 2.00000
18 -11.9825 2.00000
19 -11.9489 2.00000
20 -11.9262 2.00000
21 -11.8582 2.00000
22 -10.9203 2.00000
23 -10.8090 2.00000
24 -10.6994 2.00000
25 -10.6682 2.00000
26 -10.5632 2.00000
27 -10.5565 2.00000
28 -10.4974 2.00000
29 -10.1701 2.00000
30 -10.0353 2.00000
31 -9.8921 2.00000
32 -9.7956 2.00000
33 -9.6503 2.00000
34 -9.4786 2.00000
35 -8.7832 2.00000
36 -8.6441 2.00000
37 -8.5877 2.00000
38 -6.5776 2.00096
39 -5.2986 -0.00000
40 -2.3322 -0.00000
41 -0.6234 0.00000
42 0.7000 0.00000
43 0.9151 0.00000
44 1.3149 0.00000
45 1.4890 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.1088 2.00000
2 -30.6274 2.00000
3 -30.4458 2.00000
4 -30.3021 2.00000
5 -29.8031 2.00000
6 -29.7321 2.00000
7 -29.6954 2.00000
8 -29.5370 2.00000
9 -26.9793 2.00000
10 -20.6014 2.00000
11 -14.7187 2.00000
12 -14.6163 2.00000
13 -13.9183 2.00000
14 -12.9937 2.00000
15 -12.6032 2.00000
16 -12.1902 2.00000
17 -12.1514 2.00000
18 -11.9827 2.00000
19 -11.9493 2.00000
20 -11.9276 2.00000
21 -11.8579 2.00000
22 -10.9202 2.00000
23 -10.8045 2.00000
24 -10.6992 2.00000
25 -10.6681 2.00000
26 -10.5638 2.00000
27 -10.5571 2.00000
28 -10.5003 2.00000
29 -10.1702 2.00000
30 -10.0362 2.00000
31 -9.8926 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.838 27.686 0.004 0.000 -0.000 0.008 0.000 -0.000
27.686 38.644 0.006 0.000 -0.000 0.011 0.001 -0.000
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-0.000 -0.000 0.001 -0.001 8.173 0.003 -0.002 15.260
total augmentation occupancy for first ion, spin component: 1
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0.206 -0.138 -0.203 0.003 -2.157 0.091 -0.001 0.773
------------------------ 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 995.90741 1899.29182 -1292.42002 -312.03215 165.90851 -348.46059
Hartree 2684.27191 3788.03135 749.77290 -256.89791 150.05612 -325.48505
E(xc) -407.50508 -408.38374 -408.25966 -0.01383 0.00466 -0.07982
Local -4722.44156 -6818.26879 -555.91031 565.99784 -318.85383 689.21463
n-local -300.52598 -308.61543 -309.59050 -0.45058 -0.56328 2.81932
augment 143.58703 157.72638 150.89176 0.45021 0.58726 -4.29411
Kinetic 1577.27903 1657.10324 1634.77587 1.99693 3.07196 -13.31164
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3486000 -13.0365190 -10.6613198 -0.9494847 0.2113842 0.4027501
in kB -14.9781150 -20.8868152 -17.0813249 -1.5212428 0.3386750 0.6452770
external PRESSURE = -17.6487517 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
-----------------------------------------------------------------------------------------------
0.205E+02 -.440E+02 -.127E+02 -.208E+02 0.431E+02 0.127E+02 0.297E+00 0.100E+01 -.106E-02 0.888E-04 -.657E-04 -.526E-04
0.423E+02 0.162E+02 -.246E+02 -.434E+02 -.156E+02 0.250E+02 0.940E+00 0.163E+00 -.665E+00 0.588E-05 0.841E-04 -.125E-03
0.679E+02 -.174E+02 -.527E+02 -.806E+02 0.160E+02 0.595E+02 0.125E+02 0.815E+00 -.666E+01 -.259E-03 0.242E-04 0.634E-05
0.120E+02 -.229E+03 0.333E+03 -.704E+01 0.255E+03 -.376E+03 -.496E+01 -.256E+02 0.425E+02 0.355E-04 -.596E-04 0.248E-03
-.172E+03 -.221E+03 -.297E+03 0.199E+03 0.246E+03 0.331E+03 -.270E+02 -.253E+02 -.334E+02 -.949E-04 -.197E-03 -.497E-03
0.374E+03 -.118E+03 -.118E+03 -.423E+03 0.117E+03 0.132E+03 0.484E+02 0.805E+00 -.137E+02 0.481E-03 -.540E-03 -.188E-03
0.367E+03 0.584E+02 -.187E+03 -.411E+03 -.507E+02 0.208E+03 0.446E+02 -.772E+01 -.206E+02 0.229E-03 0.493E-03 -.142E-03
-.891E+02 0.251E+03 -.321E+03 0.115E+03 -.284E+03 0.350E+03 -.259E+02 0.326E+02 -.291E+02 -.164E-03 0.312E-03 -.346E-03
-.391E+03 -.123E+03 0.120E+03 0.433E+03 0.125E+03 -.135E+03 -.418E+02 -.192E+01 0.151E+02 0.109E-02 0.144E-03 -.340E-03
0.189E+03 0.189E+03 0.340E+03 -.195E+03 -.211E+03 -.384E+03 0.603E+01 0.219E+02 0.438E+02 0.186E-04 0.211E-03 -.786E-04
-.502E+01 0.122E+03 0.359E+03 -.226E+02 -.121E+03 -.382E+03 0.277E+02 -.142E+01 0.236E+02 -.656E-03 0.268E-03 -.612E-03
-.427E+03 0.118E+03 -.136E+03 0.456E+03 -.120E+03 0.159E+03 -.292E+02 0.235E+01 -.226E+02 0.422E-03 0.513E-03 0.234E-03
-----------------------------------------------------------------------------------------------
-.115E+02 0.234E+01 0.172E+01 0.114E-12 0.568E-13 0.568E-13 0.115E+02 -.233E+01 -.173E+01 0.119E-02 0.119E-02 -.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99573 7.50303 5.44829 0.034238 0.072321 0.001825
2.87073 4.24204 5.42056 -0.180247 0.788528 -0.244920
3.52458 5.86907 5.29693 -0.237777 -0.573044 0.092786
3.14912 8.30715 4.09338 -0.003408 -0.064089 -0.156888
3.85049 8.29863 6.51639 0.058862 -0.025548 0.152393
1.47750 7.46572 5.88042 -0.186216 -0.027286 0.079973
1.44734 4.50125 6.07672 0.040433 -0.037968 -0.053122
3.68756 3.24343 6.32496 0.256686 0.033335 0.161313
4.87689 5.95963 4.80119 0.073904 -0.114039 0.009501
2.68522 3.54171 4.00649 -0.073560 0.088937 0.024714
5.27823 3.44060 3.86768 0.126268 -0.140998 -0.056792
6.40064 3.35525 4.73968 0.090818 -0.000151 -0.010784
-----------------------------------------------------------------------------------
total drift: 0.027194 0.013725 -0.009146
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6600651717 eV
energy without entropy= -59.6716615450 energy(sigma->0) = -59.66393063
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.627 0.962 0.516 2.105
2 0.622 0.944 0.501 2.067
3 0.976 2.087 0.020 3.083
4 1.475 3.751 0.006 5.231
5 1.475 3.751 0.006 5.232
6 1.475 3.751 0.006 5.232
7 1.475 3.748 0.006 5.229
8 1.475 3.751 0.006 5.232
9 1.492 3.641 0.010 5.143
10 1.475 3.748 0.006 5.229
11 1.510 3.541 0.011 5.061
12 1.510 3.537 0.010 5.057
--------------------------------------------------
tot 15.59 37.21 1.10 53.90
total amount of memory used by VASP MPI-rank0 241675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1627. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 172.941
User time (sec): 171.420
System time (sec): 1.520
Elapsed time (sec): 173.297
Maximum memory used (kb): 910872.
Average memory used (kb): N/A
Minor page faults: 164031
Major page faults: 0
Voluntary context switches: 4443