mirror of https://github.com/abinit/abinit.git
94 lines
1.8 KiB
Plaintext
94 lines
1.8 KiB
Plaintext
# C in diamond structure; Very rough 2x2x2 special point grid; low ecut.
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# Only 3 q-points
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elph2_imagden 0.1 eV
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ngkpt 3*1
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ngqpt 3*1
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ndtset 4
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# Spin polarized system
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nsppol 2
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nspden 2
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occopt 2
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occ 7*1 3*0 5*1 5*0 # 10 bands in total
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spinat 0.0 0.0 1.0 0.0 0.0 1.0
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#This should not change with convergence studies
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nshiftk 1
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shiftk 0.0 0.0 0.0
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# Ground state density
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tolvrs1 1.0d-16
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# NSCF at k
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getden2 1
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iscf2 -2
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nband2 10 10
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nbdbuf2 2
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tolwfr2 1.0d-8 # Far too low for realistic values !
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# For a q != 0 calculation, one should also do NSCF at k+q
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getden3 1
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getwfk3 2
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iscf3 -2
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nqpt3 1
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nband3 10 10
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nbdbuf3 2
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tolwfr3 1.0d-8 # Far too low for realistic values !
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qpt3 0.0 0.0 0.0 # change for the qpt !
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# RESPFN calculation
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getwfk4 2
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getwfq4 3
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qpt4 0.0 0.0 0.0
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nband4 10 10
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nbdbuf4 2
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ieig2rf4 5 # Produce GKK files
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bdeigrf4 10 # 8+2 buff
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smdelta4 1
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kptopt4 3 # Need full k-point set for finite q response
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rfphon4 1 # Do phonon response
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tolwfr4 1.0d-8
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# Cell dependant parameters
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acell 3*10
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rprim 1 0 0 0 1 0 0 0 1
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nsym 1
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natom 2
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typat 1 1
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xcart -1.1746436874 0 0
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1.1746436874 0 0
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nband 10 10
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ntypat 1
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znucl 8
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ecut 10 # Far too low !
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enunit 2
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nstep 50
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istwfk *1
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# test_chain = t83.in, t84.in to be added when python script will be enabled
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/8o.pspnc"
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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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#%% [shell]
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#%% post_commands =
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#%% [files]
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#%% files_to_test =
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#%% t83.abo, tolnlines = 7, tolabs = 1.1e-3, tolrel = 2.0e-4, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Y. Gillet
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#%% keywords = NC, DFPT, EPH_OLD
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#%% description =
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#%% O2
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#%% Oxygen spin-temperature-dependent of the band energies
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#%%<END TEST_INFO>
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