mirror of https://github.com/abinit/abinit.git
126 lines
3.0 KiB
Plaintext
126 lines
3.0 KiB
Plaintext
# Cu Very rough 2x2x2 q-point grid; low ecut.
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ndtset 7
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ecut 20
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nband 20
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nstep 20
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tolvrs 1e-06
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nbdbuf 2
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occopt 3
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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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tsmear 0.01
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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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# Cancel default values
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rfphon1 0
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getwfk1 0
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nqpt1 0
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kptopt1 1
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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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tolwfr2 1e-10
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getden2 1
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iscf2 -2
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nband2 20
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nbdbuf2 2
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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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getwfk2 0
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#################################################
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# Dataset 3
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#################################################
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# qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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# kptopt3 2
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# rfdir3 1 0 0
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###############################################
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# Dataset 3-4-5-6: 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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rfdir3 1 0 0
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rfdir4 1 0 0
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rfdir5 0 1 0
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rfdir6 1 0 0
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# 2x2x2 Q-mesh
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qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt4 5.00000000E-01 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 16x16x16 k-mesh (sigma_ngkpt)
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# with star-functions.
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#############################################
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optdriver7 8
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wfk_task7 "wfk_kpts_erange"
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getwfk7 2
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# Define fine k-mesh for interpolation
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sigma_ngkpt7 16 16 16
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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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natom 1
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ntypat 1
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typat 1
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znucl 29
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xred 0.0000000000 0.0000000000 0.0000000000
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acell 1.0 1.0 1.0
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rprim
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4.1905837556 0.0000000000 2.4194346594
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1.3968612519 3.9509202543 2.4194346594
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0.0000000000 0.0000000000 4.8388693187
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/29cu.1.hgh"
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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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#%% test_chain = t62.abi, t63.abi, t64.abi, t65.abi
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#%% [files]
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#%% files_to_test =
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#%% t62.abo, tolnlines = 180, tolabs = 1.1e-3, tolrel = 1.1;
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#%% t62o_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 t62o_DS2_WFK t65o_DS20_WFK;
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#%% ww_cp t62o_DS1_DEN t65o_DS20_DEN;
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#%% [extra_info]
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#%% authors = O. Nadeau
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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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