mirror of https://github.com/abinit/abinit.git
80 lines
2.2 KiB
Plaintext
80 lines
2.2 KiB
Plaintext
# silicon with PAW, creates both DEN and PAWDEN files.
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# note that the DEN file is the standard, but includes
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# only \tilde{n} and \hat{n}, needed for later PAW
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# computations. The PAWDEN file is the correct PAW
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# reconstructed density, and is useful for visualization
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# and for AIM.
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ndtset 1
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ecut 5
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kptopt 1
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tolvrs 1.0D-12
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prtden1 2 # generates DEN file + PAWDEN file (AE valence density)
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# Only the first dataset is done for now.
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prtden2 3 # generates DEN file + PAWDEN file (AE valence + core density)
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prtden3 4 # generates DEN file + core, valence and full atomic protodensity
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prtden4 5 # generates DEN file + PAWDEN file (AE valence density) + core, valence and full atomic protodensity
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prtden5 6 # generates DEN file + PAWDEN file (AE valence + core density) + core, valence and full atomic protodensity
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prtden6 7 # generates DEN file + the different contributions to the valence bulk density (n_tilde-n_hat), n_onsite and n_tilde_onsite.
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prtwf 1
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prteig 0
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getwfk -1
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pawecutdg 5 # set very low, for speed. In general must
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# be >= ecut, and should be part of convergence tests.
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nstep1 50
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nstep 5
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acell 3*5.43 angstrom
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rprim
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0 1/2 1/2
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1/2 0 1/2
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1/2 1/2 0
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occopt 1
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nband 4
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ngkpt 2 2 2
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nshiftk 4
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shiftk
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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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znucl 14
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ntypat 1
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typat 2*1
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natom 2
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xred 3*0 3*1/4
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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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#%% test_chain = t11.abi, t12.abi, t13.abi
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#%% [files]
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#%% files_to_test =
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#%% t11.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = M. Stankovski
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#%% keywords = PAW
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#%% description =
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#%% Generate both DEN and PAWDEN files for silicon. Note that in the PAW case, DEN files
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#%% include the valence density and compensation charge, while PAWDEN files include the
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#%% valence and on-site corrections, but not the compensation charge. Therefore, DEN files are
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#%% needed for further computations, while PAWDEN files are useful for visualization, AIM, and other
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#%% post-processing of the density.
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#%% PAW AE DEN not compatible with parallelization over atoms.
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#%% topics = PAW
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#%%<END TEST_INFO>
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