mirror of https://github.com/abinit/abinit.git
46 lines
1.6 KiB
Plaintext
46 lines
1.6 KiB
Plaintext
!Input file for the anaddb code. Analysis of the He DDB
|
|
|
|
!Flags
|
|
ifcflag 1 ! Interatomic force constant flag
|
|
ifcout 0
|
|
thmflag 3
|
|
telphint 1
|
|
!Wavevector grid number 1 (coarse grid, from DDB)
|
|
brav 1 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
|
|
ngqpt 1 1 1 ! Monkhorst-Pack indices
|
|
nqshft 1 ! number of q-points in repeated basic q-cell
|
|
q1shft 3*0.0
|
|
|
|
!Interatomic force constant info
|
|
dipdip 0 ! Dipole-dipole interaction treatment
|
|
|
|
!Wavevector list number 1 (Reduced coordinates and normalization factor)
|
|
nph1l 1 ! number of phonons in list 1
|
|
qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = anaddb
|
|
#%% test_chain = t58.abi, t59.abi
|
|
#%% input_ddb = t58o_DS2_DDB
|
|
#%% input_gkk = t58o_DS2_EIGR2D
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t59.abo, tolnlines = 8, tolabs = 4.0e-2, tolrel = 2.0e-4
|
|
#%% psp_files =
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% He BCC 8-atom supercell. Fake smooth pseudopotential.
|
|
#%% Follow-up of test 58. Analyse (anaddb) the DDB and EIGR2D files.
|
|
#%% Compute the electron-phonon modifications of the electronic structure.
|
|
#%% Result to be compared with test 53 and 57. Agreement at the level of the sixth digit.
|
|
#%% For the lowest eigenenergy, with -0.19671 Ha, ZP correction is -1.775401E-03 (bands 1 to 6)
|
|
#%% For the HOMO, with 0.09747 Ha, ZP correction is 1.970636E-03 (bands 7 and 8)
|
|
#%% For the LUMO, with 0.46242 Ha, ZP correction is -3.291344E-03 (bands 9 to 14)
|
|
#%% topics = TDepES
|
|
#%%<END TEST_INFO>
|