mirror of https://github.com/abinit/abinit.git
64 lines
1.5 KiB
Plaintext
64 lines
1.5 KiB
Plaintext
# FCC Al; ; phonon at 1/4 1/8 1/8
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#Definition of DFPT calculation
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rfphon 1
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nqpt 1
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qpt 0.25 -0.125 0.125
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irdwfk 1
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#Timing parameters
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prtvol 10
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timopt 1
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#Definition of the unit cell
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acell 3*7.56
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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#Definition of the atom types and pseudopotentials
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ntypat 1
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znucl 13.0
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pp_dirpath "$ABI_PSPDIR" # This is the path to the directory were pseudopotentials for tests are stored
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pseudos "Psdj_nc_sr_04_pw_std_psp8/Al.psp8" # Name and location of the pseudopotential
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#Definition of the atoms
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natom 1
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typat 1
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xred 0.0 0.0 0.0
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#Numerical parameters of the calculation : planewave basis set and k point grid
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ecut 10
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kptopt 3
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ngkpt 8 8 8
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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#Parameters for the SCF procedure
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nstep 20
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occopt 4
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tolvrs 1.0d-10
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nband 5
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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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#%% test_chain = tdfpt_01.abi, tdfpt_02.abi
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#%% [files]
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% nprocs_to_test = 4
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#%% [NCPU_4]
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#%% files_to_test = tdfpt_02_MPI4.abo, tolnlines= 15, tolabs= 1.1e-05, tolrel= 1.5e-02
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords =
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#%% description = FCC Al linear response with k point parallelism
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#%%<END TEST_INFO>
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