mirror of https://github.com/abinit/abinit.git
103 lines
3.5 KiB
Plaintext
103 lines
3.5 KiB
Plaintext
# LiF: computation of a small hole polaron on 3x3x3, 4x4x4, 5x5x5 k/q-grids
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# with long-range Frohlich correction.
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# NOTE that dataset mode is used only for the tutorial
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# In production, it is advisable to compute polaron on each grid in a separate run
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ndtset 3
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optdriver 7 # Electron-phonon driver
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eph_task 13 # Activate the Variational Polaron Equations solver
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# Variational Polaron Equations parameters
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vpq_pkind "hole" # Hole polaron
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vpq_tolgrs 1e-5 # Tolerance on the gradient norm
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# these parameters are default but given here explicitly for clarity
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vpq_aseed "gau_energy" # Initial charge localization is Guassian-like
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vpq_gpr_energy 0. 1. # Gaussian parameters for initial charge
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vpq_nstates 1 # Number of polaronic states
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vpq_nstep 50 # Maximum number of optimization steps
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# Frohlich correction
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eph_frohl_ntheta 32 # Number of divisions for the spherical integration of
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# the long-range part of electron-phonon energy.
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# Non-zero value activates the computation of Frohlich
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# corrections.
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# ntheta=32 gives the optimal number of divisions for the
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# spherical integration.
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vpq_avg_g 1 # Apply Frohlich correction to e-ph coupling
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# Electron-phonon matrix elements
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getgstore_filepath1 "teph4vpq_3o_DS1_GSTORE.nc" # 3x3x3 k/q-mesh
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getgstore_filepath2 "teph4vpq_3o_DS2_GSTORE.nc" # 4x4x4 k/q-mesh
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getgstore_filepath3 "teph4vpq_3o_DS3_GSTORE.nc" # 5x5x5 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_filepath1 "teph4vpq_2o_DS1_WFK" # 3x3x3 k-mesh
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getwfk_filepath2 "teph4vpq_2o_DS2_WFK" # 4x4x4 k-mesh
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getwfk_filepath3 "teph4vpq_2o_DS3_WFK" # 5x5x5 k-mesh
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ngkpt1 3 3 3 # These parameters have to consistent with the WFK file
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ngkpt2 4 4 4
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ngkpt3 5 5 5
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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 produce
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# the DDB file, consult the LiF_eph_varpeq/dfpt.abi
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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_4.abo, tolnlines = 110, tolabs = 1e-4, tolrel = 2e-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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#%% Computation of a small hole polaron on 3x3x3, 4x4x4, 5x5x5 k/q-grids
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#%% via Variational Polaron Equations with long-range Frohlich correction.
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#%%<END TEST_INFO>
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