mirror of https://github.com/abinit/abinit.git
90 lines
2.6 KiB
Plaintext
90 lines
2.6 KiB
Plaintext
# Preparatory run for E-PH calculations.
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# The sequence of datasets makes the ground states and
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# all of the independent perturbations of the single Al atom
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# for the irreducible qpoints in a 4x4x4 grid.
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# Note that the q-point grid must be a sub-grid of the k-point grid (here 8x8x8)
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ndtset 9
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prtpot 1
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nstep 50
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#nsppol 2
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# Common data
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ecut 6.0
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nband 5
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occopt 7 # include metallic occupation function with a small smearing
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tsmear 0.04
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# The kpoint grid is minimalistic to keep the calculation manageable.
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# Use a centered grid for the kpoints
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ngkpt 8 8 8
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kptopt 3
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nshiftk 1
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shiftk 0.0 0.0 0.0
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# DATASET 1 : make ground state wavefunctions and density
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tolwfr1 1.0d-14
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rfphon1 0 # for DS1 do _not_ do perturbation
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nqpt1 0 # for DS1 do _not_ do perturbation
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prtwf1 1 # need GS wavefunctions for further runs
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getwfk1 0 # Change default
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kptopt1 1 # Use symmetries to produce GS-WFK
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# Phonon calculation with 4x4x4
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qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt3 2.50000000E-01 0.00000000E+00 0.00000000E+00
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qpt4 5.00000000E-01 0.00000000E+00 0.00000000E+00
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qpt5 2.50000000E-01 2.50000000E-01 0.00000000E+00
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qpt6 5.00000000E-01 2.50000000E-01 0.00000000E+00
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qpt7 -2.50000000E-01 2.50000000E-01 0.00000000E+00
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qpt8 5.00000000E-01 5.00000000E-01 0.00000000E+00
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qpt9 -2.50000000E-01 5.00000000E-01 2.50000000E-01
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# general data for all phonon calculations:
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nqpt 1 # 1 qpoint at a time
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getwfk 1 # all other datasets get WFK from DS1
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prtwf 0
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rfphon 1
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tolvrs 1e-7
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# Geometry
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acell 3*7.5
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rprim
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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natom 1
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typat 1
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xred 0.00 0.00 0.00
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ntypat 1
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znucl 13
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Al-psval.psp8"
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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_23.9_elpa
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#%% test_chain = t85.abi, t86.abi, t87.abi, t88.abi, t89.abi
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#%% [files]
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#%% files_to_test =
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#%% t85.abo, tolnlines= 50, tolabs=3.000e-02, tolrel=6.000e-03, fld_options= -easy
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#%% [shell]
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#%% post_commands =
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#%% ww_cp t85o_DS1_WFK t88o_DS20_WFK;
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#%% ww_cp t85o_DS1_DEN t89o_DS20_DEN;
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#%% [paral_info]
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#%% max_nprocs = 8
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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 =
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#%% Preparatory run for E-PH calculations.
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#%% The sequence of datasets makes the ground states and
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#%% all of the independent perturbations of the single Al atom
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#%% for the irreducible qpoints in a 4x4x4 grid.
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#%% Note that the q-point grid must be a sub-grid of the k-point grid (here 8x8x8)
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#%%<END TEST_INFO>
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