mirror of https://github.com/abinit/abinit.git
80 lines
1.2 KiB
Plaintext
80 lines
1.2 KiB
Plaintext
ndtset 3
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kptopt1 1
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tolvrs1 1.0D-20
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prtwf1 1
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prtden1 1
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prteig1 1
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kptopt2 3
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nqpt2 1
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qpt2 3*0
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iscf2 -3
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tolwfr2 1.0D-20
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getwfk2 1
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prtwf2 0
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prtden2 0
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prteig2 1
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rfelfd2 2
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rfdir2 1 0 0
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kptopt3 0
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iscf3 -2
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getden3 1
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nkpt3 2
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kpt3 -0.260 1/2 0
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-0.240 1/2 0
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tolwfr3 1.0D-20
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prteig3 1
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prtwf3 0
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prtden3 0
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ecut 5
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pawecutdg 20
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nband 4
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nstep 5
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ngkpt 2 2 2
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nshiftk 4
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shiftk 3*1/2
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1/2 0 0
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0 1/2 0
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0 0 1/2
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acell 3*5.43 angstrom
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rprim 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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znucl 14
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ntypat 1
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typat 1 1
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occopt 1
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natom 2
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xred 3*0 3*1/4
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diemac 12.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "si_ps.736.lda"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t05.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = J. Zwanziger
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#%% keywords = PAW, DFPT, DDK
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#%% description =
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#%% PAW response function calculation of derivative of wavefunction (DDK)
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#%% Si with PAW dataset generated from uspp code. Computes derivative with
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#%% DFPT formalism, and also computes energies with displaced k+q so that
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#%% energies can be checked by finite differences.
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#%% topics = DFPT
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#%%<END TEST_INFO>
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