mirror of https://github.com/abinit/abinit.git
136 lines
3.0 KiB
Plaintext
136 lines
3.0 KiB
Plaintext
#Definition of unit cell
|
|
#***********************
|
|
acell 3*1.0616530850E+01
|
|
rprim 0.0 0.5 0.5
|
|
0.5 0.0 0.5
|
|
0.5 0.5 0.0
|
|
|
|
#Definition of atoms
|
|
#*******************
|
|
natom 2
|
|
ntypat 2
|
|
znucl 13 33
|
|
typat 1 2
|
|
xred 0 0 0
|
|
0.25 0.25 0.25
|
|
ixc 3
|
|
|
|
#Definition of SCF procedure
|
|
#***************************
|
|
nstep 100
|
|
|
|
|
|
#Definition of the plane wave basis set
|
|
#**************************************
|
|
ecut 3
|
|
ngkpt 2 2 2
|
|
|
|
ndtset 5 jdtset 1 2 3 4 5
|
|
|
|
#DATASET1 : scf calculation: GS WF in the BZ
|
|
#********************************************
|
|
prtden1 1
|
|
kptopt1 1
|
|
nshiftk1 4
|
|
shiftk1 0.5 0.5 0.5
|
|
0.5 0.0 0.0
|
|
0.0 0.5 0.0
|
|
0.0 0.0 0.5
|
|
toldfe1 1.0d-10
|
|
|
|
#DATASET2 : non scf calculation: GS WF in the whole BZ
|
|
#*****************************************************
|
|
getden2 1
|
|
kptopt2 2
|
|
nshiftk2 4
|
|
shiftk2 0.5 0.5 0.5
|
|
0.5 0.0 0.0
|
|
0.0 0.5 0.0
|
|
0.0 0.0 0.5
|
|
iscf2 -2
|
|
getwfk2 1
|
|
tolwfr2 1.0d-18
|
|
nband2 4
|
|
|
|
|
|
#DATASET3 : ddk on the MP grid of k-points
|
|
#*****************************************
|
|
getwfk3 2
|
|
rfelfd3 2
|
|
tolwfr3 1.0d-18
|
|
nband3 4
|
|
kptopt3 2
|
|
nshiftk3 4
|
|
shiftk3 0.5 0.5 0.5
|
|
0.5 0.0 0.0
|
|
0.0 0.5 0.0
|
|
0.0 0.0 0.5
|
|
|
|
|
|
#DATASET4 : ddE + phonons on the MP grid of k-points
|
|
#***************************************************
|
|
prtden4 1
|
|
getwfk4 2
|
|
getddk4 3
|
|
toldfe4 1.0d-10
|
|
rfelfd4 3
|
|
rfphon4 1
|
|
nband4 4
|
|
kptopt4 2
|
|
nshiftk4 4
|
|
shiftk4 0.5 0.5 0.5
|
|
0.5 0.0 0.0
|
|
0.0 0.5 0.0
|
|
0.0 0.0 0.5
|
|
prepanl4 1
|
|
|
|
#DATASET5 : 3DTE calculation
|
|
#***************************
|
|
getden5 1
|
|
get1den5 4
|
|
getwfk5 2
|
|
get1wf5 4
|
|
nband5 4
|
|
kptopt5 2
|
|
nshiftk5 4
|
|
shiftk5 0.5 0.5 0.5
|
|
0.5 0.0 0.0
|
|
0.0 0.5 0.0
|
|
0.0 0.0 0.5
|
|
optdriver5 5
|
|
|
|
d3e_pert1_elfd5 1
|
|
d3e_pert1_phon5 1
|
|
d3e_pert2_elfd5 1
|
|
d3e_pert3_elfd5 1
|
|
|
|
nbdbuf 0
|
|
|
|
#Backwards compatibility
|
|
asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
|
|
chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/13al.pspnc, PseudosTM_pwteter/33as.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% test_chain = t52.abi, t53.abi, t54.abi
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t52.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = M. Veithen
|
|
#%% keywords = NC, DFPT, NONLINEAR
|
|
#%% description =
|
|
#%% AlAs, zinc-blende structure.
|
|
#%% Code abinit (gstate+respfn+nonlinear)
|
|
#%% Generate the linear and non-linear coefficients, in two DDBs,
|
|
#%% to be merged and analysed in the tests 53 and 54.
|
|
#%% topics = nonlinear
|
|
#%%<END TEST_INFO>
|