mirror of https://github.com/abinit/abinit.git
125 lines
2.8 KiB
Plaintext
125 lines
2.8 KiB
Plaintext
# Linear and nonlinear response calculation for Silicon diatomic molecule,non spinpolarized
|
|
# for the moment this input file only works with occopt 1 (and in this case only with nband 4)
|
|
# Exp bond=4.244 bohr; freq=511 cm^-1 (?)
|
|
# Binggeli reports that large box (18 on side) needed to get physical answers.
|
|
# Perturbations: electric fields & atomic displacements
|
|
|
|
|
|
nsym 1
|
|
|
|
ixc 7
|
|
|
|
#Definition of lattice parameters
|
|
#********************************
|
|
acell 10 6 6
|
|
xcart -2.122 0 0 2.122 0 0
|
|
|
|
ntime 100
|
|
nshiftk 1
|
|
shiftk 0.5 0.5 0.5
|
|
ngkpt 2 2 2
|
|
kptopt 2
|
|
|
|
|
|
#Definition of atomic positions and types
|
|
#*************************************
|
|
natom 2
|
|
ntypat 1
|
|
typat 2*1
|
|
znucl 14.0
|
|
|
|
|
|
occopt 1
|
|
# occ 32*1 #not needed when occopt 1
|
|
nband 4 #in case occopt 1 nband is simple scalar; if I put nband 8 the DS5 crashes
|
|
|
|
#Parameters of the SCF cycles
|
|
#****************************
|
|
nstep 16
|
|
|
|
|
|
#Plane wave basis
|
|
#*********************************
|
|
ecut 7.0
|
|
|
|
diemac 1.0d0
|
|
diemix 1/3
|
|
|
|
ecutsm 0.5
|
|
dilatmx 1.05
|
|
|
|
|
|
ndtset 5 jdtset 1 2 3 4 5
|
|
|
|
#DATASET1 : scf calculation: GS WF in the BZ
|
|
#********************************************
|
|
prtden1 1
|
|
kptopt1 1
|
|
toldfe1 1.0d-12
|
|
|
|
#DATASET2 : non scf calculation: GS WF in the whole BZ
|
|
#*****************************************************
|
|
getden2 1
|
|
kptopt2 2
|
|
iscf2 -2
|
|
getwfk2 1
|
|
tolwfr2 1.0d-22
|
|
|
|
#DATASET3 : ddk on the MP grid of k-points
|
|
#*****************************************
|
|
getwfk3 2
|
|
rfelfd3 2
|
|
tolwfr3 1.0d-22
|
|
kptopt3 2
|
|
|
|
#DATASET4 : ddE on the MP grid of k-points
|
|
#*****************************************
|
|
prtden4 1
|
|
getwfk4 2
|
|
getddk4 3
|
|
rfphon4 1
|
|
tolvrs4 1.0d-22
|
|
rfelfd4 3
|
|
kptopt4 2
|
|
prepanl4 1
|
|
|
|
#DATASET5 : 3DTE calculation
|
|
#***************************
|
|
|
|
getden5 1
|
|
get1den5 4
|
|
getwfk5 2
|
|
get1wf5 4
|
|
kptopt5 2
|
|
optdriver5 5
|
|
d3e_pert1_elfd5 1
|
|
d3e_pert1_phon5 1
|
|
d3e_pert2_elfd5 1
|
|
d3e_pert3_elfd5 1
|
|
|
|
nbdbuf 0
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/14si.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t64.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 4
|
|
#%% [extra_info]
|
|
#%% authors = F. Da Pieve
|
|
#%% keywords = NC, DFPT, NONLINEAR
|
|
#%% description =
|
|
#%% Si diatomic molecule
|
|
#%% Test of linear and non-linear response in the non-spin-polarized case.
|
|
#%% Only four bands are allowed, both spin-up and spin-down, so that
|
|
#%% the molecule is non spin polarized
|
|
#%% Over 1200 WARNINGS.
|
|
#%% This test must give the same results of the test 63
|
|
#%% topics = nonlinear
|
|
#%%<END TEST_INFO>
|