I am using the QE for the study of the electronic properties of tantalum
nitrate (Ta3N5). And please make the convergence tests for this system (E (cut)
and K points). Proceeded to make the calculation of self-consistency (SCF), the
calculation of non-self-consistency using the following
pseudopotentials:N.pz-n-kjpaw_psl.0.1.UPFTa.pz-spn-kjpaw_psl.0.2.UPFTe input
is: &CONTROL
calculation = 'scf',
restart_mode='from_scratch',
title = 'Ta3N5',
prefix = 'Ta3N5_exc1',
pseudo_dir ='./pp',
verbosity ='high',
/
&SYSTEM
ibrav = 9,
celldm(1) = 7.3567038029d0,
celldm(2) = 2.6365270999d0,
celldm(3) = 2.6365270999d0,
nat = 16,
ntyp = 2,
ecutwfc = 160,
ecutrho = 960,
input_dft ='LDA',
occupations ='smearing',
smearing ='mv',
degauss =0.002d0,
/
&electrons
diagonalization ='david',
mixing_beta = 0.700d0,
/
ATOMIC_SPECIES
Ta 180.948000d0 Ta.pz-spn-kjpaw_psl.0.2.UPF
N 14.0067000d0 N.pz-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Ta 0.1342900000d0 0.1342900000d0 0.5601000000d0
Ta 0.8657100000d0 0.8657100000d0 0.0601000000d0
Ta 0.8657100000d0 0.8657100000d0 0.4399000000d0
Ta 0.1342900000d0 0.1342900000d0 0.9399000000d0
Ta 0.2975700000d0 0.2975700000d0 0.2500000000d0
Ta 0.7024300000d0 0.7024300000d0 0.7500000000d0
N 0.7627000000d0 0.7627000000d0 0.2500000000d0
N 0.2373000000d0 0.2373000000d0 0.7500000000d0
N 0.0470000000d0 0.0470000000d0 0.1188000000d0
N 0.9530000000d0 0.9530000000d0 0.6188000000d0
N 0.9530000000d0 0.9530000000d0 0.8812000000d0
N 0.0470000000d0 0.0470000000d0 0.3812000000d0
N 0.3097000000d0 0.3097000000d0 0.0732000000d0
N 0.6903000000d0 0.6903000000d0 0.5732000000d0
N 0.6903000000d0 0.6903000000d0 0.9268000000d0
N 0.3097000000d0 0.3097000000d0 0.4268000000d0
K_POINTS (automatic)
6 6 6 1 1 1
The result for the calculation of total state density no energy gap
(experimentally this has a gap of 2.1 eV). The part I do not understand very
well is the related variables: occupation, smearing and degauss.What values are
suitable for the study of a semiconductor ?.Very grateful for the answer.
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
