mirror of https://github.com/abinit/abinit.git
54 lines
1.6 KiB
Plaintext
54 lines
1.6 KiB
Plaintext
#
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ndtset 1
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optdriver 8
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wfk_task "wfk_kpts_erange"
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getwfk_filepath "MgB2_eph4isotc/flow_mgb2_phonons/w0/t0/outdata/out_WFK.nc"
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# Define fine k-mesh for the SKW interpolation
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sigma_ngkpt 18 18 18
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#sigma_ngkpt 24 24 24
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sigma_nshiftk 1
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sigma_shiftk 0 0 0
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sigma_erange -0.2 -0.2 eV # Select kpts in the fine mesh within this energy window.
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einterp 1 5 0 0 # Parameters for star-function interpolation (default values)
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ngkpt 12 12 12
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nshiftk 1
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shiftk 0.0 0.0 0.0
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# COMMON INPUT DATA
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ecut 38
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nband 8
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occopt 4 # Marzari smearing
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tsmear 0.02
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# MgB2 structure
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structure "abifile:MgB2_eph4isotc/flow_mgb2_phonons/w0/t0/outdata/out_DEN.nc"
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pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pw_std_psp8/"
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pseudos "Mg-low.psp8, B.psp8"
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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 = teph4isotc_1.abi, teph4isotc_2.abi, teph4isotc_3.abi, teph4isotc_4.abi,
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#%% teph4isotc_5.abi, teph4isotc_6.abi, teph4isotc_7.abi,
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#%% [files]
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#%% use_git_submodule = MgB2_eph4isotc
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#%% files_to_test =
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#%% teph4isotc_3.abo, tolnlines= 10, tolabs= 3.000e-02, tolrel= 6.000e-03;
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#%% teph4isotc_3o_DS1_KERANGE, tolnlines= 10, tolabs=0.0, tolrel= 0.0;
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#%% [paral_info]
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#%% max_nprocs = 10
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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 = Computation of isotropic Migdal-Eliashberg Tc
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#%%<END TEST_INFO>
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