mirror of https://github.com/abinit/abinit.git
42 lines
1.3 KiB
Plaintext
42 lines
1.3 KiB
Plaintext
# Calculation of WFK files with empty states and direct diagonalization
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# Include geometry and pseudos
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include "gwr_include.abi"
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# Generate 3 WFK files with increased BZ sampling.
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ndtset 3
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ngkpt1 2 2 2
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ngkpt2 4 4 4
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ngkpt3 6 6 6
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# Definition of the k-point grid
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# IMPORTANT: GWR requires Gamma-centered k-meshes
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nshiftk 1
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shiftk 0.0 0.0 0.0
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###########################################
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# Direct diago with empty states
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###########################################
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optdriver 6 # Activate GWR code
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gwr_task "HDIAGO" # Direct diagonalization
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nband 400 # Number of (occ + empty) bands
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getden_filepath "tgwr_1o_DS1_DEN" # Density file used to build H[n]
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = tgwr_1.abi, tgwr_2.abi, tgwr_3.abi, tgwr_4.abi, tgwr_5.abi
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#%% need_cpp_vars = HAVE_LINALG_SCALAPACK
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#%% exclude_builders = eos_nvhpc_23.9_elpa
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#%% [files]
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#%% files_to_test =
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#%% tgwr_2.abo, tolnlines = 25, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium;
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#%% [paral_info]
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#%% max_nprocs = 12
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, GWR
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#%% description =
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#%% Calculation of WFK files with empty states with direct diagonalization
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#%%<END TEST_INFO>
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