mirror of https://github.com/abinit/abinit.git
71 lines
2.2 KiB
Plaintext
71 lines
2.2 KiB
Plaintext
# Convergence of ZPR wrt q-sampling with Sternheimer method
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ndtset 3
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nband 20
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ngkpt1 4 4 4 eph_ngqpt_fine1 4 4 4 getwfk_filepath1 "teph4zpr_3o_DS1_WFK"
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ngkpt2 8 8 8 eph_ngqpt_fine2 8 8 8 getwfk_filepath2 "teph4zpr_3o_DS2_WFK"
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ngkpt3 12 12 12 eph_ngqpt_fine3 12 12 12 getwfk_filepath3 "teph4zpr_3o_DS3_WFK"
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eph_stern 1
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getpot_filepath "MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_POT.nc"
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# nline tolwfr
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getddb_filepath "teph4zpr_1_DDB"
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ddb_ngqpt 4 4 4
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getdvdb_filepath "teph4zpr_2_DVDB"
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ecut 35.0
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nshiftk 1
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shiftk 0 0 0
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mixprec 1 boxcutmin 1.1 # Important to speedup the calculation and reduce memory.
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##############################################
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#### SECTION: eph
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##############################################
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optdriver 7
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eph_task 4
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eph_frohl_ntheta 0 # Disable spherical integration of FM integrand in the microzone around Gamma.
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# to preserve previous behaviour.
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tmesh 0 100 4 # [start, step, num_T] in K
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prtphdos 0 # Disable computation of PHDOS to save some time
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##############################################
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#### SECTION: Sigma_nk
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##############################################
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nkptgw 1
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kptgw
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0.0 0.0 0.0
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bdgw
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8 9
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zcut 0.01 eV
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pp_dirpath = "$ABI_PSPDIR"
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pseudos = "O.psp8, Mg-sp-gw.psp8"
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structure = "abifile:MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc"
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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 = teph4zpr_1.abi, teph4zpr_2.abi, teph4zpr_3.abi, teph4zpr_4.abi,
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#%% teph4zpr_5.abi, teph4zpr_6.abi, teph4zpr_7.abi, teph4zpr_8.abi
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#%% [files]
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#%% use_git_submodule = MgO_eph_zpr
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#%% files_to_test =
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#%% teph4zpr_7.abo, tolnlines= 57, 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 = Convergence of ZPR wrt q-sampling with Sternheimer method
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#%%<END TEST_INFO>
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