mirror of https://github.com/abinit/abinit.git
83 lines
2.2 KiB
Plaintext
83 lines
2.2 KiB
Plaintext
# MgB2: Generation of GSTORE.nc file
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#
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optdriver 7
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eph_task 11 # Generate GSTORE.nc file
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getddb_filepath "MgB2_eph4isotc/flow_mgb2_phonons/w1/outdata/out_DDB"
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getwfk_filepath "teph4isotc_4o_DS1_WFK"
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getdvdb_filepath "teph4isotc_1_DVDB"
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structure "abifile:MgB2_eph4isotc/flow_mgb2_phonons/w0/t0/outdata/out_DEN.nc"
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ddb_ngqpt 4 4 4
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eph_ngqpt_fine 6 6 6
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dipdip 0 # No treatment of the dipole-dipole part. OK for metals
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#gstore_cplex 2
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gstore_kzone "ibz"; gstore_qzone "bz"
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#gstore_kzone "bz"; gstore_qzone "ibz"
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gstore_kfilter "fs_tetra"
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#gstore_brange 3 4
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#gstore_erange -0.5 -0.5 eV
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gstore_with_vk 1
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#getgstore_filepath "outdata/_GSTORE.nc"
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#eph_intmeth 2 # Tetrahedron method
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#eph_intmeth 1
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#eph_fsewin 0.3 eV
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#eph_fsmear 0.1 eV
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# Tricks to make EPH calculations faster.
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mixprec 1
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boxcutmin 1.1
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# K-mesh: must be consistent with the one used to generate the WFK file
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ngkpt 18 18 18
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nshiftk 1
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shiftk 0.0 0.0 0.0
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prtphbands 0
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prtphdos 0
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# Compute phonon bands along this q-path.
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#ph_nqpath 8
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#ph_qpath
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# 0.0 0.0 0.0 # Gamma
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# 1/3 1/3 0.0 # K
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# 0.5 0.0 0.0 # M
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# 0.0 0.0 0.0 # Gamma
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# 0.0 0.0 0.5 # A
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# 1/3 1/3 0.5 # H
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# 0.5 0.0 0.5 # L
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# 0.0 0.0 0.5 # A
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#COMMON INPUT DATA###########################################################
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ecut 38.0
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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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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_6.abo, tolnlines= 5, tolabs= 3.000e-02, tolrel= 6.000e-03
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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 = Generation of GSTORE.nc file
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#%%<END TEST_INFO>
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