mirror of https://github.com/abinit/abinit.git
94 lines
2.8 KiB
Plaintext
94 lines
2.8 KiB
Plaintext
############################################################
|
|
# GS + Band Structure + Fermi Surface calculation for MgB2
|
|
############################################################
|
|
|
|
ndtset 3
|
|
|
|
#Dataset 1 : GS calculation
|
|
kptopt1 1 # Use symmetry and treat only inequivalent points
|
|
ngkpt1 2 2 2
|
|
nshiftk1 1
|
|
shiftk1 0.0 0.0 0.5 # This choice preserves the hexagonal symmetry of the grid,
|
|
occopt1 4 # Marzari smearing
|
|
tsmear1 0.03
|
|
prtden1 1
|
|
tolvrs1 1.0d-10
|
|
|
|
#Dataset 2 : Band structure calculation.
|
|
iscf2 -2
|
|
getden2 1
|
|
kptopt2 -6
|
|
tolwfr2 1.0d-8
|
|
ndivsm2 4 # Use 4 division for the smallest segment of the path. The remaining number
|
|
# of divisions will be automatically calculated such that the path is normalized.
|
|
kptbounds2 # Extrema of the k-path.
|
|
0.0 0.0 0.0 #Gamma
|
|
0.5 0.0 0.0 #M
|
|
1/3 1/3 0.0 #K
|
|
1/3 1/3 0.5 #H
|
|
0.5 0.0 0.5 #L
|
|
0.0 0.0 0.5 #A
|
|
0.0 0.0 0.0 #Gamma
|
|
|
|
#Dataset 3 : Output of the Fermi surface
|
|
prtfsurf3 1 # To output the FS
|
|
#prtwf3 0
|
|
getwfk3 -1
|
|
iscf3 -3 # NSCF calculation, occupancies and Fermi level are calculated once convergence is achieved.
|
|
# It should give the same FS as a GS calculation provided that the two
|
|
# k-meshes are sufficiently dense.
|
|
getden3 1
|
|
occopt3 4
|
|
tsmear3 0.03
|
|
kptopt3 1
|
|
ngkpt3 8 8 8 # too coarse. 24 24 24 for a reasonable FS
|
|
shiftk3 0.0 0.0 0.0 # Shifted grids are not supported by Xcrysden.
|
|
tolwfr3 1.0d-8
|
|
|
|
#COMMON INPUT DATA###########################################################
|
|
#
|
|
ecut 10.0 #Definition of the plane wave basis set
|
|
nband 11
|
|
nstep 50
|
|
|
|
# MgB2 lattice structure
|
|
ntypat 2
|
|
znucl 12 5
|
|
natom 3
|
|
typat 1*1 2*2
|
|
|
|
acell 2*3.086 3.523 Angstrom
|
|
|
|
rprim 0.866025403784439 0.5 0.0
|
|
-0.866025403784439 0.5 0.0
|
|
0.0 0.0 1.0
|
|
|
|
# Atomic positions
|
|
xred
|
|
0.0000000000E+00 0.0000000000E+00 0.0 #Mg
|
|
1/3 2/3 0.5 #B
|
|
2/3 1/3 0.5 #B
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/12mg.pspnc, 05b.soft_tm"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t14.abo, tolnlines = 2, tolabs = 1.1e-5, tolrel = 2.0e-4, fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = M. Giantomassi
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% MgB2, space group P6/m m m (#191); Bravais hP (primitive hexag.)
|
|
#%% GS calculation followed by a band structure calculation in which the
|
|
#%% k-path is automatically defined via the ndivsm input variable.
|
|
#%% The third dataset tests the calculation and the output of the Fermi surface (prtfsurf=1)
|
|
#%% in the Xcrysden format.
|
|
#%% topics = ElecBandStructure
|
|
#%%<END TEST_INFO>
|