mirror of https://github.com/abinit/abinit.git
71 lines
2.4 KiB
Plaintext
71 lines
2.4 KiB
Plaintext
# ==================================================
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# ABINIT automatic test: #
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# Test the extrapolation of wave functions from #
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# one strucutral relaxation (time) step to #
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# another: extrapwf=1 #
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# WARNING: this feature is stil experimental and #
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# probably buggy. #
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# #
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# Two aluminum atoms in a fcc box. #
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# #
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# M.T. oct. 2014 #
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# ==================================================
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!The tested keyword
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extrapwf 1 ! Extrapolation of WF required
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densfor_pred 6 ! This is required
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!Structural relaxation
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optcell 0 ionmov 3 ! Move only ions
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ntime 10 ! Max. number of relaxation steps
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!K-points and occupations
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kptopt 1 ngkpt 2 2 2 ! Monkhosrt pack 2x2x2
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occopt 7 tsmear 0.001 ! Processed as metallic
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chksymbreak 0 nsym 0 ! Allow all symetries; don't check them
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chksymtnons 0
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!Self-consistent cycle for the electronic relaxation
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toldfe 1.0d-10 ! Stopping criterium
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nstep 20 ! Max. number of SCF cycles
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diemac 12. ! Precondionning of SCF cycle
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!Plane-wave basis
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ecut 10. ! PW cut-off for WF
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pawecutdg 12. ! PW cut-off for densities
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!Unit cell
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acell 3*10.366 ! Size of the cell
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rprim 0.0 0.5 0.5 ! FCC unit cell vectors
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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 2 ! Two atoms
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ntypat 1 typat 1 1 ! Types of atoms
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xred 0.0 0.0 0.0 ! Atomic positions
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0.19 0.22 0.4 ! This atom has been displaced
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znucl 14 ! Atomic charge (silicon)
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nband 12 ! Number of bands
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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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#%% t09.abo, tolnlines = 10, tolabs = 6.0e-08, tolrel = 3.0e-02, 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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#%% keywords = PAW
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#%% authors = M. Torrent
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#%% description =
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#%% Test the extrapolation of then wave functions from
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#%% one structural relaxation (time) step to the other:
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#%% extrapwf=1
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#%% WARNING: this feature is stil experimental and probably buggy.
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#%% Si, Bulk, 2 atoms
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#%%<END TEST_INFO>
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