mirror of https://github.com/abinit/abinit.git
82 lines
2.5 KiB
Plaintext
82 lines
2.5 KiB
Plaintext
# LiF: visualization of a small hole polaron computed on a 3x3x3 k/q-grid.
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# Multiple polaronic states.
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optdriver 7 # Electron-phonon driver
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eph_task -13 # Activate the Variational Polaron Equations visualization
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vpq_mesh_fact 2 # >1 decreases the resolution of the polaron wavefunction
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# *xsf file and reduces memory requirements
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# (default: 1)
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# Variational Polaron Equations results from the previous run
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getvpq_filepath "teph4vpq_6o_VPQ.nc"
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# Electron-phonon matrix elements
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getgstore_filepath "teph4vpq_3o_DS1_GSTORE.nc" # 3x3x3 k/q-mesh
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# Wavefunction
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# Read the WFK file from the preparatory run
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getwfk_filepath "teph4vpq_2o_DS1_WFK" # 3x3x3 k-mesh
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ngkpt 3 3 3 # These parameters have to be consistent with the WFK file
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kptopt 1
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nshiftk 1
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shiftk 0 0 0
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nband 6
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ecut 30
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# Phonons
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ddb_ngqpt 3 3 3 # This has to be consistent with the DDB file
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getddb_filepath
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"LiF_eph_varpeq/out_DDB" # Read the precomputed DDB stored in git submodule
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# NOTE: for the input parameters used to producee
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# the DDB file, consult the LiF_eph_varpeq/dfpt.abi
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# Scattering potentials
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getdvdb_filepath
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"teph4vpq_1_DVDB" # Read the DVDB file from the preparatory run
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# Pseudopotentials
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pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_05_pbe_std_psp8"
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pseudos "Li.psp8, F.psp8"
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# Structure
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natom 2
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ntypat 2
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typat 1 2
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znucl 3 9
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xred 0.0 0.0 0.0
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0.5 0.5 0.5
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acell 3*7.675
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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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 = teph4vpq_1.abi, teph4vpq_2.abi, teph4vpq_3.abi,
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#%% teph4vpq_4.abi, teph4vpq_5.abi, teph4vpq_6.abi,
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#%% teph4vpq_7.abi, teph4vpq_8.abi, teph4vpq_9.abi,
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#%% teph4vpq_10.abi
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#%% [files]
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#%% use_git_submodule = LiF_eph_varpeq
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#%% files_to_test =
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#%% teph4vpq_7.abo, tolnlines = 50, tolabs = 6e-4, tolrel = 1e-1
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = V. Vasilchenko
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#%% keywords = DFPT, EPH, POLARON
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#%% description =
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#%% LiF, Fm-3m space group.
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#%% Visualization of a small hole polaron computed on a 3x3x3 k/q-grid.
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#%% Multiple polaronic states.
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#%%<END TEST_INFO>
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