mirror of https://github.com/abinit/abinit.git
85 lines
2.5 KiB
Plaintext
85 lines
2.5 KiB
Plaintext
#Crystalline ZrO2 - fluorite : computation of the response to atomic displacements, at q=X
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ndtset 2
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#Ground state calculation
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kptopt1 1 # Automatic generation of k points, taking
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# into account the symmetry
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tolvrs1 1.0d-15 # SCF stopping criterion
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#Response Function calculation : electric field perturbation and phonons
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rfphon2 1 # Activate the calculation of the atomic dispacement perturbations
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nqpt2 1
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qpt2 0.5 0.0 0.5 # This is a calculation at X point
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getwfk2 1 # Uses as input wfs the output wfs of the dataset 1
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kptopt2 3 # Automatic generation of k points,
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# no use of symmetries to decrease
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# the size of the k point set.
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tolvrs2 1.0d-10
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#######################################################################
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#Common input variables
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#Definition of the unit cell
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acell 3*9.47118842767
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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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#Definition of the atom types
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ntypat 2
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znucl 40 8 8
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#Definition of the atoms
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natom 3
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typat 1 2 2
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xred 0.00 0.00 0.00
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0.25 0.25 0.25
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0.75 0.75 0.75
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#Gives the number of band, explicitly (do not take the default)
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nband 12
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#Exchange-correlation functional
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ixc 3
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#Definition of the planewave basis set
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ecut 8 # Use 30 to recover the results from Detraux et al 1997.
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#Definition of the k-point grid
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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# kptrlatt 4 -4 4 -4 4 4 -4 -4 4 # Use this line to recover the results from Detraux
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nshiftk 1
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shiftk 1/2 1/2 1/2
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#Definition of the SCF procedure
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nstep 16 # Use a bigger value of nstep to be converged
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diemac 4.0
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timopt 2
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pp_dirpath "$ABI_PSPDIR"
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pseudos "40zr.971106_mod, 8o.phoney_mod"
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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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#%% t36.abo, tolnlines = 6, tolabs = 2.0e-2, tolrel = 4.0e-4, 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 = I. Lukacevic
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#%% keywords = NC, DFPT
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#%% description =
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#%% ZrO2 FCC (fluorite structure).
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#%% Compute the phonon frequencies at the X point.
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#%% This worked correctly before 5.2.4, but then, an erroneous bug fix (correcting v5#21) was introduced.
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#%% Final (correct) fixing in v6.0.4.
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#%% (Contributed by I. Lukacevic, trying to reproduce results by Detraux et al 1997)
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#%%<END TEST_INFO>
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