mirror of https://github.com/abinit/abinit.git
51 lines
1.6 KiB
Plaintext
51 lines
1.6 KiB
Plaintext
# NSCF computation of WFK files with empty states to prepare convergence studies for ZPR calculation
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ndtset 3
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nband1 70 nbdbuf1 -10 # A negative value means 10% of nband
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nband 25 nbdbuf 5
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# Three Gamma-centered k-meshes:
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# 4x4x4 with 70 bands, then 8x8x8 and 12x12x12 with 25 bands.
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ngkpt1 4 4 4
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ngkpt2 8 8 8 getwfk2 -1 # Read previous WFK file to speedup NSCF run.
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ngkpt3 12 12 12 getwfk3 -1
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nshiftk 1
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shiftk 0 0 0
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########################
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# Common to all datasets
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########################
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ecut 35.0
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nstep 150
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iscf -2 # NSCF run
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tolwfr 1e-14 # 1e-18 is the recommended value
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getden_filepath "MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc"
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structure "abifile:MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc"
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pp_dirpath "$ABI_PSPDIR"
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pseudos "O.psp8, Mg-sp-gw.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 = 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_3.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 = NSCF computation of WFK files with empty states to prepare convergence studies for ZPR calculation
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#%%<END TEST_INFO>
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