./iterations/neb0_image01_iter58_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 02:13:55
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 0.749 0.545- 6 1.58 5 1.59 4 1.59 3 1.72
2 0.286 0.428 0.540- 8 1.58 7 1.58 10 1.59 3 1.73
3 0.353 0.586 0.531- 9 1.44 1 1.72 2 1.73
4 0.316 0.825 0.407- 1 1.59
5 0.385 0.827 0.654- 1 1.59
6 0.147 0.745 0.588- 1 1.58
7 0.145 0.451 0.608- 2 1.58
8 0.375 0.331 0.629- 2 1.58
9 0.490 0.593 0.484- 3 1.44
10 0.263 0.359 0.399- 2 1.59
11 0.529 0.345 0.385- 12 1.42
12 0.636 0.334 0.478- 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)
0.299518110 0.749145410 0.545145580
0.286125420 0.427533390 0.540107980
0.353252600 0.586382390 0.530679960
0.315569110 0.824968830 0.406799080
0.385031810 0.826709900 0.653756360
0.147159420 0.744843530 0.588330310
0.144952810 0.451400760 0.608085220
0.374523120 0.331185950 0.628703230
0.489528630 0.592806400 0.483764080
0.263056100 0.358500470 0.399108030
0.529313540 0.345313320 0.384839800
0.636373040 0.333961420 0.477951090
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)
0.29951811 0.74914541 0.54514558
0.28612542 0.42753339 0.54010798
0.35325260 0.58638239 0.53067996
0.31556911 0.82496883 0.40679908
0.38503181 0.82670990 0.65375636
0.14715942 0.74484353 0.58833031
0.14495281 0.45140076 0.60808522
0.37452312 0.33118595 0.62870323
0.48952863 0.59280640 0.48376408
0.26305610 0.35850047 0.39910803
0.52931354 0.34531332 0.38483980
0.63637304 0.33396142 0.47795109
position of ions in cartesian coordinates (Angst):
2.99518110 7.49145410 5.45145580
2.86125420 4.27533390 5.40107980
3.53252600 5.86382390 5.30679960
3.15569110 8.24968830 4.06799080
3.85031810 8.26709900 6.53756360
1.47159420 7.44843530 5.88330310
1.44952810 4.51400760 6.08085220
3.74523120 3.31185950 6.28703230
4.89528630 5.92806400 4.83764080
2.63056100 3.58500470 3.99108030
5.29313540 3.45313320 3.84839800
6.36373040 3.33961420 4.77951090
--------------------------------------------------------------------------------------------------------
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 241673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1625. 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 2289
Maximum index for augmentation-charges 4062 (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) : 0.8044142E+03 (-0.2578266E+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 = 1631.57864214
-Hartree energ DENC = -7133.21506310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44398451
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00247109
eigenvalues EBANDS = -442.20478616
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.41417495 eV
energy without entropy = 804.41664604 energy(sigma->0) = 804.41499864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.6962584E+03 (-0.6798428E+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 = 1631.57864214
-Hartree energ DENC = -7133.21506310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44398451
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00192177
eigenvalues EBANDS = -1138.46759413
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.15575984 eV
energy without entropy = 108.15383808 energy(sigma->0) = 108.15511925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 830
total energy-change (2. order) :-0.1680786E+03 (-0.1676516E+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 = 1631.57864214
-Hartree energ DENC = -7133.21506310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44398451
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00800082
eigenvalues EBANDS = -1306.55223876
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.92280573 eV
energy without entropy = -59.93080655 energy(sigma->0) = -59.92547267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.5078892E+01 (-0.5058986E+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 = 1631.57864214
-Hartree energ DENC = -7133.21506310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44398451
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02532087
eigenvalues EBANDS = -1311.64845046
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.00169739 eV
energy without entropy = -65.02701826 energy(sigma->0) = -65.01013768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.6297109E-01 (-0.6278148E-01)
number of electron 75.9999667 magnetization
augmentation part 11.8904164 magnetization
Broyden mixing:
rms(total) = 0.20641E+01 rms(broyden)= 0.20549E+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 = 1631.57864214
-Hartree energ DENC = -7133.21506310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.44398451
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02531570
eigenvalues EBANDS = -1311.71141639
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.06466848 eV
energy without entropy = -65.08998419 energy(sigma->0) = -65.07310705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5085899E+01 (-0.1764345E+01)
number of electron 75.9999685 magnetization
augmentation part 11.2034051 magnetization
Broyden mixing:
rms(total) = 0.11001E+01 rms(broyden)= 0.10994E+01
rms(prec ) = 0.11617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
1.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7221.04655486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35494618
PAW double counting = 6529.42227317 -6543.55800435
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1222.47417199
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.97876965 eV
energy without entropy = -59.99036593 energy(sigma->0) = -59.98263508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2901889E+00 (-0.1038533E+00)
number of electron 75.9999685 magnetization
augmentation part 11.1563196 magnetization
Broyden mixing:
rms(total) = 0.41748E+00 rms(broyden)= 0.41741E+00
rms(prec ) = 0.45123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
1.0745 1.7595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7235.82540490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41419455
PAW double counting = 8062.89551782 -8075.99969141
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1209.49593911
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68858075 eV
energy without entropy = -59.70017713 energy(sigma->0) = -59.69244621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1067321E-01 (-0.1598372E-01)
number of electron 75.9999685 magnetization
augmentation part 11.1573901 magnetization
Broyden mixing:
rms(total) = 0.13071E+00 rms(broyden)= 0.13068E+00
rms(prec ) = 0.14669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
2.3370 1.1364 1.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7242.80923578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88486603
PAW double counting = 8886.37037882 -8898.84115668
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1203.60550224
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67790754 eV
energy without entropy = -59.68950392 energy(sigma->0) = -59.68177300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.7863930E-02 (-0.2397508E-02)
number of electron 75.9999686 magnetization
augmentation part 11.1582881 magnetization
Broyden mixing:
rms(total) = 0.35165E-01 rms(broyden)= 0.35092E-01
rms(prec ) = 0.42031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
2.4073 1.4495 1.0228 0.8442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7247.25163232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15321841
PAW double counting = 9174.02917447 -9186.23998432
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1199.69929002
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68577147 eV
energy without entropy = -59.69736786 energy(sigma->0) = -59.68963693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1562012E-02 (-0.4718504E-03)
number of electron 75.9999685 magnetization
augmentation part 11.1563336 magnetization
Broyden mixing:
rms(total) = 0.19640E-01 rms(broyden)= 0.19638E-01
rms(prec ) = 0.24549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
2.4198 1.7785 1.0093 1.0093 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7248.39361753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19980542
PAW double counting = 9163.51311060 -9175.70545463
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1198.62391965
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68733348 eV
energy without entropy = -59.69892987 energy(sigma->0) = -59.69119895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1637666E-02 (-0.1746454E-03)
number of electron 75.9999685 magnetization
augmentation part 11.1562300 magnetization
Broyden mixing:
rms(total) = 0.72398E-02 rms(broyden)= 0.72248E-02
rms(prec ) = 0.11638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
2.3379 2.3379 1.1925 1.0238 1.0031 1.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7249.14584000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21630833
PAW double counting = 9135.48343121 -9147.66830280
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1197.89731020
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68897115 eV
energy without entropy = -59.70056754 energy(sigma->0) = -59.69283661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1358931E-02 (-0.3631622E-04)
number of electron 75.9999685 magnetization
augmentation part 11.1562039 magnetization
Broyden mixing:
rms(total) = 0.27135E-02 rms(broyden)= 0.27093E-02
rms(prec ) = 0.63866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
2.8302 2.4634 1.4769 1.1172 0.9992 0.9778 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7249.74182936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22925590
PAW double counting = 9121.95243894 -9134.13591427
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1197.31702360
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69033008 eV
energy without entropy = -59.70192647 energy(sigma->0) = -59.69419554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1159451E-02 (-0.1281906E-04)
number of electron 75.9999685 magnetization
augmentation part 11.1559237 magnetization
Broyden mixing:
rms(total) = 0.22622E-02 rms(broyden)= 0.22615E-02
rms(prec ) = 0.42354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.7533 2.3578 1.9096 1.1577 1.0111 1.0111 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7250.26100220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23900621
PAW double counting = 9116.31789324 -9128.50113661
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.80899249
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69148953 eV
energy without entropy = -59.70308592 energy(sigma->0) = -59.69535500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.6946926E-03 (-0.5088854E-05)
number of electron 75.9999685 magnetization
augmentation part 11.1558602 magnetization
Broyden mixing:
rms(total) = 0.10003E-02 rms(broyden)= 0.99952E-03
rms(prec ) = 0.26448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
3.0225 2.3954 2.2882 1.3175 0.9657 0.9657 1.0757 1.0757 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7250.50628013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24137725
PAW double counting = 9120.81305748 -9132.99540999
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.56767115
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69218422 eV
energy without entropy = -59.70378062 energy(sigma->0) = -59.69604969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.5643652E-03 (-0.5360215E-05)
number of electron 75.9999685 magnetization
augmentation part 11.1559425 magnetization
Broyden mixing:
rms(total) = 0.70843E-03 rms(broyden)= 0.70735E-03
rms(prec ) = 0.14337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6602
4.0943 2.5997 2.2552 1.7505 0.9608 0.9608 1.1153 1.0362 1.0362 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7250.79152490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24301032
PAW double counting = 9121.74045485 -9133.92192226
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.28550891
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69274859 eV
energy without entropy = -59.70434498 energy(sigma->0) = -59.69661405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.1511350E-03 (-0.1476054E-05)
number of electron 75.9999685 magnetization
augmentation part 11.1559394 magnetization
Broyden mixing:
rms(total) = 0.40380E-03 rms(broyden)= 0.40331E-03
rms(prec ) = 0.87082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7486
4.9779 2.8849 2.4441 1.8541 0.9592 0.9592 1.1815 1.1815 1.0736 0.9553
0.7632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7250.90250302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24345735
PAW double counting = 9121.68563888 -9133.86722219
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.17501306
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69289972 eV
energy without entropy = -59.70449612 energy(sigma->0) = -59.69676519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1346683E-03 (-0.9633831E-06)
number of electron 75.9999685 magnetization
augmentation part 11.1558961 magnetization
Broyden mixing:
rms(total) = 0.35542E-03 rms(broyden)= 0.35520E-03
rms(prec ) = 0.54520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7922
5.7602 2.7908 2.4217 2.0718 1.5011 0.9556 0.9556 1.2497 0.9992 0.9992
1.0004 0.8011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7250.95093105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24360850
PAW double counting = 9122.62069836 -9134.80260225
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.12655027
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69303439 eV
energy without entropy = -59.70463079 energy(sigma->0) = -59.69689986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.5905078E-04 (-0.3030957E-06)
number of electron 75.9999685 magnetization
augmentation part 11.1558905 magnetization
Broyden mixing:
rms(total) = 0.13957E-03 rms(broyden)= 0.13951E-03
rms(prec ) = 0.29032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9448
6.7992 3.0059 3.0059 2.5108 1.7064 1.2808 1.2808 0.9573 0.9573 1.0688
0.9588 0.9588 0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7250.96435665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24365166
PAW double counting = 9121.77607629 -9133.95817170
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.11303536
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69309344 eV
energy without entropy = -59.70468984 energy(sigma->0) = -59.69695891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.4807666E-04 (-0.3397869E-06)
number of electron 75.9999685 magnetization
augmentation part 11.1559085 magnetization
Broyden mixing:
rms(total) = 0.13341E-03 rms(broyden)= 0.13336E-03
rms(prec ) = 0.16671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9076
7.0878 3.6090 2.6343 2.4223 1.8489 1.2410 1.2410 0.9579 0.9579 1.0266
1.0266 1.0233 0.8147 0.8147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7250.96763144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24336957
PAW double counting = 9121.37341603 -9133.55541231
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.10962568
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69314152 eV
energy without entropy = -59.70473791 energy(sigma->0) = -59.69700698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4110523E-05 (-0.5394931E-07)
number of electron 75.9999685 magnetization
augmentation part 11.1559085 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.57864214
-Hartree energ DENC = -7250.96892880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24340662
PAW double counting = 9121.61190750 -9133.79389250
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1196.10838076
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69314563 eV
energy without entropy = -59.70474202 energy(sigma->0) = -59.69701109
--------------------------------------------------------------------------------------------------------
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 -95.6604 2 -95.7243 3 -75.1207 4 -85.6480 5 -85.6491
6 -85.8104 7 -85.7945 8 -85.7553 9 -86.1810 10 -85.7316
11 -87.3338 12 -87.2251
E-fermi : -6.4263 XC(G=0): -2.2048 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0841 2.00000
2 -30.6283 2.00000
3 -30.3990 2.00000
4 -30.3115 2.00000
5 -29.7662 2.00000
6 -29.7178 2.00000
7 -29.6977 2.00000
8 -29.6023 2.00000
9 -26.9450 2.00000
10 -20.6822 2.00000
11 -14.7308 2.00000
12 -14.5881 2.00000
13 -13.9453 2.00000
14 -12.9926 2.00000
15 -12.6168 2.00000
16 -12.1777 2.00000
17 -12.1116 2.00000
18 -11.9977 2.00000
19 -11.9737 2.00000
20 -11.9066 2.00000
21 -11.8378 2.00000
22 -10.9420 2.00000
23 -10.7661 2.00000
24 -10.6667 2.00000
25 -10.6404 2.00000
26 -10.5916 2.00000
27 -10.5703 2.00000
28 -10.4772 2.00000
29 -10.1849 2.00000
30 -10.0103 2.00000
31 -9.8887 2.00000
32 -9.8500 2.00000
33 -9.6208 2.00000
34 -9.5525 2.00000
35 -8.7736 2.00000
36 -8.6132 2.00000
37 -8.5623 2.00000
38 -6.5937 1.99797
39 -5.2665 -0.00000
40 -2.3656 -0.00000
41 -0.6255 0.00000
42 0.7975 0.00000
43 1.0471 0.00000
44 1.3565 0.00000
45 1.4444 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0856 2.00000
2 -30.6297 2.00000
3 -30.4002 2.00000
4 -30.3128 2.00000
5 -29.7674 2.00000
6 -29.7192 2.00000
7 -29.6992 2.00000
8 -29.6036 2.00000
9 -26.9464 2.00000
10 -20.6826 2.00000
11 -14.7312 2.00000
12 -14.5890 2.00000
13 -13.9462 2.00000
14 -12.9936 2.00000
15 -12.6179 2.00000
16 -12.1788 2.00000
17 -12.1127 2.00000
18 -11.9988 2.00000
19 -11.9745 2.00000
20 -11.9080 2.00000
21 -11.8394 2.00000
22 -10.9434 2.00000
23 -10.7674 2.00000
24 -10.6682 2.00000
25 -10.6419 2.00000
26 -10.5928 2.00000
27 -10.5715 2.00000
28 -10.4782 2.00000
29 -10.1865 2.00000
30 -10.0114 2.00000
31 -9.8903 2.00000
32 -9.8515 2.00000
33 -9.6226 2.00000
34 -9.5539 2.00000
35 -8.7754 2.00000
36 -8.6153 2.00000
37 -8.5644 2.00000
38 -6.5951 2.00098
39 -5.2707 -0.00000
40 -2.3734 -0.00000
41 -0.5577 0.00000
42 0.7057 0.00000
43 0.8778 0.00000
44 1.4433 0.00000
45 1.4972 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0858 2.00000
2 -30.6296 2.00000
3 -30.4002 2.00000
4 -30.3125 2.00000
5 -29.7674 2.00000
6 -29.7193 2.00000
7 -29.6991 2.00000
8 -29.6038 2.00000
9 -26.9461 2.00000
10 -20.6826 2.00000
11 -14.7314 2.00000
12 -14.5887 2.00000
13 -13.9458 2.00000
14 -12.9932 2.00000
15 -12.6180 2.00000
16 -12.1786 2.00000
17 -12.1114 2.00000
18 -11.9989 2.00000
19 -11.9759 2.00000
20 -11.9086 2.00000
21 -11.8393 2.00000
22 -10.9433 2.00000
23 -10.7639 2.00000
24 -10.6678 2.00000
25 -10.6388 2.00000
26 -10.5933 2.00000
27 -10.5740 2.00000
28 -10.4807 2.00000
29 -10.1866 2.00000
30 -10.0126 2.00000
31 -9.8908 2.00000
32 -9.8509 2.00000
33 -9.6223 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.842 27.693 0.006 0.001 -0.001 0.012 0.001 -0.002
27.693 38.654 0.009 0.001 -0.001 0.016 0.002 -0.002
0.006 0.009 4.377 -0.000 0.001 8.167 -0.000 0.001
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-0.001 -0.001 0.001 -0.001 4.380 0.001 -0.001 8.174
0.012 0.016 8.167 -0.000 0.001 15.250 -0.001 0.003
0.001 0.002 -0.000 8.170 -0.001 -0.001 15.256 -0.002
-0.002 -0.002 0.001 -0.001 8.174 0.003 -0.002 15.261
total augmentation occupancy for first ion, spin component: 1
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0.172 -0.119 -0.185 -0.003 -2.126 0.084 0.001 0.760
------------------------ 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 1023.99155 1847.62503 -1240.04286 -331.15111 184.44270 -321.55118
Hartree 2713.01830 3748.23049 789.72369 -273.78089 163.23753 -309.81411
E(xc) -407.59753 -408.49605 -408.31444 -0.03605 0.00670 -0.05832
Local -4781.76883 -6728.06792 -644.83695 600.89657 -350.81917 648.71446
n-local -300.60048 -308.82441 -308.95935 -0.38946 -0.37062 3.22768
augment 144.07234 157.96043 150.13426 0.67902 0.68775 -4.60875
Kinetic 1578.92798 1660.42981 1631.16061 3.14892 2.91911 -15.77250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8780460 -11.0639789 -11.0564015 -0.6330047 0.1040028 0.1372847
in kB -15.8263813 -17.7264561 -17.7143159 -1.0141859 0.1666310 0.2199544
external PRESSURE = -17.0890511 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
-----------------------------------------------------------------------------------------------
0.221E+02 -.556E+02 -.130E+02 -.220E+02 0.538E+02 0.129E+02 -.131E+00 0.192E+01 0.157E+00 0.579E-04 -.214E-03 -.974E-04
0.494E+02 0.257E+02 -.210E+02 -.497E+02 -.242E+02 0.216E+02 0.282E+00 -.138E+01 -.589E+00 0.618E-04 0.165E-03 -.191E-03
0.659E+02 -.257E+02 -.507E+02 -.782E+02 0.250E+02 0.578E+02 0.122E+02 0.652E+00 -.705E+01 -.549E-03 0.517E-04 0.113E-03
0.105E+02 -.230E+03 0.335E+03 -.537E+01 0.254E+03 -.378E+03 -.517E+01 -.236E+02 0.435E+02 -.614E-04 -.790E-04 0.320E-03
-.169E+03 -.225E+03 -.297E+03 0.196E+03 0.250E+03 0.331E+03 -.271E+02 -.242E+02 -.342E+02 -.158E-03 -.320E-03 -.581E-03
0.373E+03 -.125E+03 -.117E+03 -.421E+03 0.124E+03 0.131E+03 0.482E+02 0.112E+01 -.137E+02 0.566E-03 -.614E-03 -.254E-03
0.368E+03 0.660E+02 -.194E+03 -.412E+03 -.589E+02 0.215E+03 0.445E+02 -.716E+01 -.214E+02 0.359E-03 0.574E-03 -.253E-03
-.909E+02 0.256E+03 -.322E+03 0.119E+03 -.287E+03 0.350E+03 -.282E+02 0.306E+02 -.283E+02 -.193E-03 0.328E-03 -.257E-03
-.397E+03 -.127E+03 0.111E+03 0.439E+03 0.128E+03 -.125E+03 -.423E+02 -.121E+01 0.142E+02 0.667E-03 0.131E-03 -.143E-03
0.193E+03 0.192E+03 0.342E+03 -.201E+03 -.213E+03 -.386E+03 0.749E+01 0.215E+02 0.439E+02 -.128E-03 0.211E-03 -.197E-03
-.102E+02 0.120E+03 0.376E+03 -.161E+02 -.118E+03 -.401E+03 0.265E+02 -.226E+01 0.251E+02 -.645E-03 0.257E-03 -.674E-03
-.423E+03 0.130E+03 -.148E+03 0.451E+03 -.134E+03 0.172E+03 -.279E+02 0.305E+01 -.243E+02 0.566E-03 0.452E-03 0.345E-03
-----------------------------------------------------------------------------------------------
-.843E+01 0.864E+00 0.271E+01 0.000E+00 0.000E+00 0.000E+00 0.844E+01 -.854E+00 -.272E+01 0.543E-03 0.944E-03 -.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99518 7.49145 5.45146 -0.005228 0.061442 -0.005139
2.86125 4.27533 5.40108 -0.049068 0.199377 -0.023939
3.53253 5.86382 5.30680 -0.091364 -0.075042 0.005493
3.15569 8.24969 4.06799 -0.014391 0.067594 0.054093
3.85032 8.26710 6.53756 -0.032270 0.048093 -0.034012
1.47159 7.44844 5.88330 0.012242 0.024243 -0.006079
1.44953 4.51401 6.08085 -0.061413 -0.032612 0.034510
3.74523 3.31186 6.28703 0.059933 -0.076208 0.062177
4.89529 5.92806 4.83764 -0.008238 -0.061309 0.028241
2.63056 3.58500 3.99108 -0.019815 0.010306 -0.014636
5.29314 3.45313 3.84840 0.126626 -0.152381 -0.085546
6.36373 3.33961 4.77951 0.082987 -0.013504 -0.015164
-----------------------------------------------------------------------------------
total drift: 0.016114 0.011540 -0.006713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6931456302 eV
energy without entropy= -59.7047420240 energy(sigma->0) = -59.69701109
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.626 0.959 0.512 2.097
2 0.625 0.958 0.511 2.094
3 0.976 2.102 0.020 3.099
4 1.475 3.749 0.006 5.230
5 1.475 3.749 0.006 5.230
6 1.475 3.748 0.006 5.229
7 1.475 3.749 0.006 5.230
8 1.475 3.751 0.006 5.232
9 1.492 3.640 0.010 5.142
10 1.475 3.749 0.006 5.230
11 1.509 3.542 0.011 5.062
12 1.510 3.537 0.010 5.057
--------------------------------------------------
tot 15.59 37.23 1.11 53.93
total amount of memory used by VASP MPI-rank0 241673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1625. 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): 172.459
User time (sec): 171.603
System time (sec): 0.856
Elapsed time (sec): 173.087
Maximum memory used (kb): 906352.
Average memory used (kb): N/A
Minor page faults: 148150
Major page faults: 0
Voluntary context switches: 4334