mirror of https://github.com/abinit/abinit.git
83 lines
2.2 KiB
Plaintext
83 lines
2.2 KiB
Plaintext
# Crystalline AlAs:
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# computation of the phonon frequencies at Gamma with psp8 pseudopotentials and nc_xccc_gspace==1.
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ndtset 2
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nband 4
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ecut 6
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nc_xccc_gspace 1
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# A converge study wrt ecut reveals that the G-space treatment
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# reduces the violation of the acoustic sum rule.
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# LDA gives small frequencies already at small ecut whereas GGA
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# is more problematic and requires larger cutoffs (>60 Hartree).
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#ndtset 5
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#ecut:24 ecut+10
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#ixc 1
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# Dataset 1 : ground state self-consistency
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getwfk1 0 # Cancel default
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kptopt1 1 # Automatic generation of k points, taking into account the symmetry
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nqpt1 0 # Cancel default
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tolvrs1 1.0d-10 # SCF stopping criterion (modify default)
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rfphon1 0 # Cancel default
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# Phonon modes
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nqpt 1
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qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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getwfk 1
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kptopt 2 # use time-reversal symmetry for Gamma
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rfphon 1
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tolvrs 1.0d-8
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#qpt3 5.00000000E-01 0.00000000E+00 0.00000000E+00
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#kptopt3 3
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#######################################################################
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# Definition of the k-point grid
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ngkpt 4 4 4
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nshiftk 4
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shiftk 0.0 0.0 0.5
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0.0 0.5 0.0
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0.5 0.0 0.0
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0.5 0.5 0.5
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# Definition of the SCF procedure
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nstep 25
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diemac 9.0
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# Definition of the unit cell
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acell 3*10.61
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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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ntypat 2
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znucl 13 33
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natom 2
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typat 1 2
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xred 0.0 0.0 0.0
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0.25 0.25 0.25
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Al-psval.psp8, As-psval.psp8"
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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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#%% t45.abo, tolnlines= 5, tolabs=5.0e-04, tolrel=5.0e-04, fld_options=-medium
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, DFPT, psp8
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#%% description =
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#%% This tests uses psps8 files with model core charges and valence charge densities.
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#%% We test the initialization of rhor1, rhog1 from atomic quantities and the
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#%% treatment of the non-linear core correction in G-space (nc_xccc_gspace).
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#%% topics = DFPT
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#%%<END TEST_INFO>
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