mirror of https://github.com/abinit/abinit.git
134 lines
3.3 KiB
Plaintext
134 lines
3.3 KiB
Plaintext
# LiF Very rough 2x2x2 q-point grid; low ecut.
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ndtset 7
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#mixprec 1
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boxcutmin 1.7
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timopt -1
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prtphdos 0
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ecut 35.0
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nband 10
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tolvrs 1e-12
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#nstep 150
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nbdbuf 4
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# Kpoints
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0 0 0
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kptopt 3
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########################################
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# Dataset 1 (GS run to get WFK0 and DEN)
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########################################
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tolwfr1 1e-20
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# Cancel default values
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# nband1 10
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getwfk1 0
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nqpt1 0
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rfphon1 0
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kptopt1 1
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prtpot1 1 # Important: we need the GS POT file to use the Sternheimer trick in the e-ph self-energy
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##################################################
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# Dataset 2 (NSCF run to get WFK with empty states
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##################################################
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getden2 1
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getwfk2 0
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iscf2 -2
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nband2 28
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nbdbuf2 8
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tolwfr2 1e-16
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# Cancel default values
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nqpt2 0
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rfphon2 0
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kptopt2 1
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qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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rfelfd3 2
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rfphon3 0
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tolwfr3 1e-16
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iscf3 -3
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#############################################
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# Dataset 4-5-6: DFPT runs on a 2x2x2 q-mesh
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#############################################
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getwfk 1
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nqpt 1
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rfphon 1
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rfelfd4 3
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getddk4 3
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# 2x2x2 Q-mesh
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qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
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qpt6 5.00000000E-01 5.00000000E-01 0.00000000E+00
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#############################################
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# Dataset 7:
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# Use GS WFK file on (4,4,4) k-mesh to interpolate band energies on a 8x8x8 k-mesh (sigma_ngkpt)
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# with star-functions. Find pockets specified by sigma_erange and
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# produce KERANGE netcdf file with info on the k-points in the pockets
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#############################################
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optdriver7 8
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wfk_task7 "wfk_kpts_erange"
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getwfk7 1
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# Define fine k-mesh for interpolation
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sigma_ngkpt7 8 8 8
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sigma_nshiftk7 1
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sigma_shiftk7 0 0 0
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einterp7 1 5 0 0 # Parameters for star-function interpolation
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sigma_erange7 0.2 0.2 eV # Select kpts in fine mesh within this energy window.
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# Cancel default values
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nqpt7 0
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rfphon7 0
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kptopt7 1
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#nband7 7
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############################################################################################
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# STRUCTURE
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############################################################################################
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acell 1.0 1.0 1.0
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xred
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0.0000000000 0.0000000000 0.0000000000
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0.5000000000 0.5000000000 0.5000000000
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rprim
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0.0000000000 3.8515039575 3.8515039575
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3.8515039575 0.0000000000 3.8515039575
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3.8515039575 3.8515039575 0.0000000000
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typat 1 2
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natom 2
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ntypat 2
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znucl 3 9
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pp_dirpath "$ABI_PSPDIR"
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pseudos "03-Li.psp, 09-F.psp"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_nvhpc_*
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#%% need_cpp_vars = HAVE_NETCDF_MPI
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#%% test_chain = t57.abi, t58.abi, t59.abi, t60.abi, t61.abi
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#%% [files]
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#%% files_to_test =
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#%% t57.abo, tolnlines = 180, tolabs = 1.1e-3, tolrel = 1.1;
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#%% t57o_DS7_KERANGE, tolnlines = 0, tolabs = 1.1e-6, tolrel = 1.0e-4
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [shell]
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#%% post_commands =
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#%% ww_cp t57o_DS2_WFK t60o_DS20_WFK;
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#%% ww_cp t57o_DS2_WFK t61o_DS20_WFK;
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#%% ww_cp t57o_DS1_DEN t61o_DS20_DEN;
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, DFPT, EPH
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#%% description =
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#%% Calculation of the Fan-Migdal + Debye-Waller self-energy matrix elements.
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#%%<END TEST_INFO>
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