mirror of https://github.com/abinit/abinit.git
91 lines
2.3 KiB
Plaintext
91 lines
2.3 KiB
Plaintext
ndtset 3
|
|
|
|
####################################################################
|
|
# Dataset 1 : ground state density
|
|
####################################################################
|
|
|
|
nqpt1 0 #Cancel default
|
|
ieig2rf1 0
|
|
getwfk1 0
|
|
rfphon1 0
|
|
kptopt1 1
|
|
tolvrs1 1.0d-8 # SCF stopping criterion
|
|
|
|
####################################################################
|
|
# Dataset 2-37 : phonon frequencies and band corrections
|
|
####################################################################
|
|
|
|
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt3 0.50000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
nqpt 1
|
|
ieig2rf 1
|
|
#smdelta 1
|
|
getwfk 1 # Use GS wave functions from dataset1
|
|
kptopt 3 # Need full k-point set for finite-Q response
|
|
rfphon 1 # Do phonon response
|
|
tolvrs 1.0d-4 # This default is active for sets 3-10
|
|
|
|
#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
|
|
|
|
|
|
#####################################################################
|
|
# COMMON VARIABLES
|
|
#####################################################################
|
|
|
|
nsym 1
|
|
|
|
# K-point mesh
|
|
ngkpt 2 2 2
|
|
nshiftk 4
|
|
shiftk 0.5 0.5 0.5
|
|
0.5 0.0 0.0
|
|
0.0 0.5 0.0
|
|
0.0 0.0 0.5
|
|
|
|
|
|
# planewave basis set
|
|
ecut 5
|
|
ecutsm 0.5
|
|
|
|
# Unit cell
|
|
acell 3*5.397917890425 angstrom
|
|
rprim 0.0 0.5 0.5
|
|
0.5 0.0 0.5
|
|
0.5 0.5 0.0
|
|
|
|
# structure
|
|
natom 2
|
|
ntypat 1
|
|
znucl 14 # Si = 14
|
|
typat 1 1
|
|
xred 0.0 0.0 0.0
|
|
1/4 1/4 1/4
|
|
|
|
nstep 20
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/14si.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% test_chain = t26.abi, t27.abi, t28.abi
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t26.abo, tolnlines = 6, tolabs = 1.010e-05, tolrel = 5.000e-05, fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 4
|
|
#%% [extra_info]
|
|
#%% authors = P. Boulanger
|
|
#%% keywords = NC, DFPT
|
|
#%% description =
|
|
#%% Crystalline Silicon
|
|
#%% Test the computation of second order eigenvalues for two qpoints, (0 0 0)
|
|
#%% and (1/2 0 0), contained in the EIGR2D files. Parameters are far from
|
|
#%% convergence, nband=5 and nkpt=16.
|
|
#%%<END TEST_INFO>
|