mirror of https://github.com/abinit/abinit.git
101 lines
2.3 KiB
Plaintext
101 lines
2.3 KiB
Plaintext
# Rhombohedral Bi treated as a semiconductor
|
|
# Test the conversion of wavefunctions, in the
|
|
# spinor case.
|
|
|
|
ndtset 5
|
|
|
|
#Dataset 1 : GS with spin-orbit
|
|
getden1 0
|
|
getwfk1 0
|
|
tolvrs1 1.0d-16
|
|
prtden1 1
|
|
kptopt1 1
|
|
nstep1 20
|
|
|
|
#Read one wavefunction, check that it is converged
|
|
iscf2 -2
|
|
getwfk2 1
|
|
nkpt2 1
|
|
kpt2 0.25d0 0.25d0 -0.25d0
|
|
nstep2 20
|
|
|
|
#Generate different wavefunctions from
|
|
#the wf of dataset 2
|
|
iscf3 -2
|
|
nkpt3 6
|
|
kpt3 0.25d0 0.25d0 -0.25d0
|
|
0.25d0 -0.25d0 0.25d0
|
|
-0.25d0 0.25d0 0.25d0
|
|
0.25d0 -0.25d0 -0.25d0
|
|
-0.25d0 0.25d0 -0.25d0
|
|
-0.25d0 -0.25d0 0.25d0
|
|
|
|
#Restrict the number of symmetry operations,
|
|
#and use them to get a restrcted set of k points
|
|
iscf4 -2
|
|
nsym4 1
|
|
symrel4 1 0 0 0 1 0 0 0 1
|
|
nkpt4 1
|
|
kpt4 -0.25d0 -0.25d0 0.25d0 ! Use time-reversal symmetry
|
|
|
|
#Restrict the number of symmetry operations,
|
|
#to the trigonal group, and get the 6 k points
|
|
iscf5 -2
|
|
nsym5 3
|
|
symrel5 1 0 0 0 1 0 0 0 1
|
|
0 1 0 0 0 1 1 0 0
|
|
0 0 1 1 0 0 0 1 0
|
|
nkpt5 6
|
|
kpt5 0.25d0 0.25d0 -0.25d0
|
|
0.25d0 -0.25d0 0.25d0
|
|
-0.25d0 0.25d0 0.25d0
|
|
0.25d0 -0.25d0 -0.25d0
|
|
-0.25d0 0.25d0 -0.25d0
|
|
-0.25d0 -0.25d0 0.25d0
|
|
|
|
#Common data
|
|
acell 3*9.0d0
|
|
angdeg 3*57.25d0
|
|
ecut 2.0d0
|
|
getden 1
|
|
getwfk 2
|
|
kptopt 0
|
|
natom 2
|
|
nband 10
|
|
ngkpt 2 2 2
|
|
nspinor 2
|
|
nstep 1
|
|
ntypat 1
|
|
tolwfr 1.0d-16
|
|
typat 1 1
|
|
xred 3*0.231d0
|
|
3*-0.231d0
|
|
znucl 83.d0
|
|
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosHGH_pwteter/83bi.5.hgh"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t13.abo, tolnlines = 3, tolabs = 1.001e-08, tolrel = 2.400e-04
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% Bi A7 structure (2 atoms per unit cell),
|
|
#%% using the HGH pseudopotential, within LDA.
|
|
#%% Fixed cell dimensions. Treated as a semi-conductor
|
|
#%% First dataset : compute the density
|
|
#%% Second dataset : compute the spinor wfs at one k point,
|
|
#%% non-self consistently
|
|
#%% Third dataset : use the spinor wfs of the previous dataset
|
|
#%% to restart computations at symmetric k points.
|
|
#%%<END TEST_INFO>
|