mirror of https://github.com/abinit/abinit.git
122 lines
4.2 KiB
Plaintext
122 lines
4.2 KiB
Plaintext
########################################################
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# Test for: PAW+DFPT - GGA
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# Crystalline AlAs : phonons & dielectric tensor
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# MT, aug. 2018
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########################################################
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ixc 11 # Force GGA (not necessary)
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ndtset 6
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#Set 1 : ground state self-consistency
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rfphon1 0 # Cancel default
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getwfk1 0 # Cancel default
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nqpt1 0 # Cancel default
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kptopt1 1 # Automatic generation of k points with symmetries
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tolvrs1 1.0d-15 # SCF stopping criterion (modify default)
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prtwf1 1
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#Set 2 : Response function calculation of d/dk wave function
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rfphon2 0 # Cancel default
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rfelfd2 2 # Calculate d/dk wave function only
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kptopt2 2 # Use time-reversal symmetry for k-points
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iscf2 -3 # Need this non-self-consistent option for d/dk
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tolwfr2 1.0d-25 # SCF stopping criterion (modify default)
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prtwf2 1
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#Set 3: Response function calculation to electric field
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rfphon3 0 # Cancel default
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rfelfd3 3 # Response to electric field only
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getwfk3 1 # Use GS wave functions from dataset 1
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getddk3 2 # Use DDK wave functions from dataset 2
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kptopt3 2 # Use time-reversal symmetry for k-points
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#Set 4 : Response function calculation of Q=0 phonons
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rfphon4 1 # Do phonon response
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getwfk4 1 # Use GS wave functions from dataset 1
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getddk4 2 # Use DDK wave functions from dataset 2
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kptopt4 2 # Use time-reversal symmetry for k-points
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#Sets 5-6 : Finite-wave-vector phonon calculations (defaults for all datasets)
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rfphon 1 # Do phonon response
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getwfk 1 # Use GS wave functions from dataset 1
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kptopt 3 # Need full k-point set for finite-Q response
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prtwf 0 # Do not print WF
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#Incomplete set of symmetry-inequivalent qpt chosen to be commensurate
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# with kpt mesh so that only one set of GS wave functions is needed.
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nqpt 1
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qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt5 2.50000000E-01 0.00000000E+00 0.00000000E+00
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qpt6 -2.50000000E-01 5.00000000E-01 2.50000000E-01
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# Following q-points complete the q-point set (not used here)
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# qpt7 2.50000000E-01 2.50000000E-01 0.00000000E+00
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# qpt8 5.00000000E-01 2.50000000E-01 0.00000000E+00
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# qpt9 -2.50000000E-01 2.50000000E-01 0.00000000E+00
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# qpt10 5.00000000E-01 5.00000000E-01 0.00000000E+00
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# qpt11 5.00000000E-01 0.00000000E+00 0.00000000E+00
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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*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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#Definition of the atom types
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ntypat 2
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znucl 13 33
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#Definition of the atoms
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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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#Number of band
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nband 4
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#Definition of the planewave basis set
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ecut 3.0
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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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tolvrs 1.0d-8
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#PAW parameters
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pawecutdg 9.
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pawxcdev 0 # This a restriction for PAW+DFPT+GGA
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pbe_std/Al.xml, As.GGA_PBE-JTH_sp.xml"
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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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#%% t51.abo, tolnlines = 12, tolabs = 1.1e01, tolrel = 1.e-2, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = PAW, DFPT, DDK
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#%% description =
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#%% Computation of phonons and response to electric field within PAW and GGA (both q=0 and q/=0)
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#%% Test on AlAs structure; Ground state, DDK and Dielectric tensor are computed.
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#%% Note: Charge neutrality is not achieved with the present dataset,
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#%% but can be easily reached by increasing some parameters (ngkpt, ecut and pawecutdg).
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#%% topics = DFPT, PAW
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#%%<END TEST_INFO>
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