mirror of https://github.com/abinit/abinit.git
109 lines
4.2 KiB
Plaintext
109 lines
4.2 KiB
Plaintext
# Input for Positron tutorial
|
|
# Third step of the tutorial on electron-positron annihilation
|
|
# Positron lifetime calculation within PAW
|
|
# Si monovacancy, self-consistent scheme
|
|
|
|
#To perform a self-consistent electron-positron calculation, we need only one dataset
|
|
|
|
#-------------------------------------------------------------------------------
|
|
#Definition of variables specific to electron-positron calculation
|
|
|
|
#TC-DFT Self-consistent cycle
|
|
positron -10 # We perform automatic calculation of electrons and positron densities
|
|
# in the two-component DFT context (storing wavefunctions in memory)
|
|
posnstep 20 # Maximum number of electon and positron steps
|
|
postoldfe 1d-5 # We will repeat the electon and positron steps
|
|
# until the energy difference is lower than 1d-5
|
|
|
|
|
|
ixcpositron 1 # We are using the Boronski and Nieminen parametrization
|
|
|
|
posocc 1.0 # Occupation number for the positron
|
|
# (we have only one positron in the cell)
|
|
|
|
|
|
#-------------------------------------------------------------------------------
|
|
|
|
#Definition of the unit cell
|
|
acell 3*5.43 angstrom # Lengths of the primitive vectors (exp. param. in angstrom)
|
|
rprim # 3 orthogonal primitive vectors (FCC lattice, non primitive cell)
|
|
0.0 1.0 1.0
|
|
1.0 0.0 1.0
|
|
1.0 1.0 0.0
|
|
chkprim 0 # Do not stop if cell is not primitive
|
|
|
|
#Definition of the atom types and pseudopotentials
|
|
ntypat 1 # There is only one type of atom
|
|
znucl 14 # Atomic number of the possible type(s) of atom. Here silicon.
|
|
pp_dirpath "$ABI_PSPDIR" # Path to the directory were
|
|
# pseudopotentials for tests are stored
|
|
pseudos "Psdj_paw_pw_std/Si.xml" # Name and location of the pseudopotential
|
|
|
|
#Definition of the atoms
|
|
natom 15 # There are 15 atoms
|
|
typat 15*1 # They all are of type 1, that is, Silicon
|
|
xred # Location of the 15 atoms (one triplet per atom):
|
|
0.0 0.0 0.0
|
|
0.0 0.0 0.5
|
|
0.0 0.5 0.0
|
|
0.5 0.0 0.0
|
|
0.0 0.5 0.5
|
|
0.5 0.0 0.5
|
|
0.5 0.5 0.0
|
|
0.5 0.5 0.5
|
|
0.125 0.125 0.125
|
|
0.125 0.125 0.625
|
|
0.125 0.625 0.125
|
|
0.625 0.125 0.125
|
|
0.125 0.625 0.625
|
|
0.625 0.125 0.625
|
|
0.625 0.625 0.125
|
|
# 0.625 0.625 0.625 # We remove one Si atom
|
|
|
|
#Definition of bands and occupation numbers
|
|
nband 36 # Compute 36 bands
|
|
occopt 1 # Automatic generation of occupation numbers, as a semiconductor
|
|
|
|
#Numerical parameters of the calculation : planewave basis set and k point grid
|
|
ecut 8. # Maximal plane-wave kinetic energy cut-off, in Hartree
|
|
pawecutdg 15. # Max. plane-wave kinetic energy cut-off, in Ha, for the PAW double grid
|
|
kptopt 1 # Automatic generation of k points, taking into account the symmetry
|
|
ngkpt 2 2 2 # This is a 2 2 2 grid based on the primitive vectors of the recip. space
|
|
nshiftk 1 # We do not shift the grid in order to have Gamma point in it
|
|
shiftk 0. 0. 0.
|
|
|
|
#Parameters for the SCF procedure
|
|
nstep 500 # Maximal number of SCF cycles. We increase it!
|
|
toldfe 1.0d-8 # Will stop when, twice in a row, the difference
|
|
# between two consecutive evaluations of energy
|
|
# differ by less than toldfe
|
|
|
|
#Miscelaneous parameters
|
|
prtwf 0 # Do not print wavefunctions
|
|
prtden 0 # Do not print density (electronic and/or positronic)
|
|
prteig 0 # Do not print eigenvalues
|
|
optforces 0 # Forces computation is not relevant here
|
|
optstress 0 # Stress tensor computation is not relevant here
|
|
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% tpositron_3.abo, tolnlines= 30, tolabs= 1.6e-3, tolrel= 7.0e-1, fld_options= -easy
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 10
|
|
#%% [extra_info]
|
|
#%% authors = J. Wiktor
|
|
#%% keywords = POSITRON,PAW
|
|
#%% description =
|
|
#%% Input for Positron tutorial
|
|
#%% Third step of the tutorial on electron-positron annihilation
|
|
#%% Positron lifetime calculation within PAW
|
|
#%% Si monovacancy, self-consistent scheme
|
|
#%%<END TEST_INFO>
|