mirror of https://github.com/abinit/abinit.git
44 lines
1.5 KiB
Plaintext
44 lines
1.5 KiB
Plaintext
!Input file for the anaddb code. Analysis of the AlAs DDB
|
|
|
|
! ddb input
|
|
ddb_filepath = "trf2_3.ddb.abo"
|
|
|
|
! output file name
|
|
output_file = "trf2_4.abo"
|
|
outdata_prefix = "trf2_4o"
|
|
|
|
!Flags
|
|
ifcflag 1 ! Interatomic force constant flag
|
|
|
|
!Wavevector grid number 1 (coarse grid, from DDB)
|
|
brav 1 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
|
|
ngqpt 4 4 4 ! Monkhorst-Pack indices
|
|
nqshft 1 ! number of q-points in repeated basic q-cell
|
|
q1shft 3*0.0
|
|
|
|
!Interatomic force constant info
|
|
dipdip 1 ! Dipole-dipole interaction treatment
|
|
ifcana 1 ! Analysis of the IFCs
|
|
ifcout 20 ! Number of IFC's written in the output, per atom
|
|
natifc 1 ! Number of atoms in the cell for which ifc's are analysed
|
|
atifc 1 ! List of atoms
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = anaddb
|
|
#%% exclude_builders = eos_gnu_13.2_serial
|
|
#%% test_chain = trf2_1.abi, trf2_2.abi, trf2_3.abi, trf2_4.abi, trf2_5.abi, trf2_6.abi, trf2_7.abi
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% trf2_4.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = X. Gonze, J. Zwanziger
|
|
#%% keywords =
|
|
#%% description = !Input file for the anaddb code. Analysis of the AlAs DDB
|
|
#%%<END TEST_INFO>
|