mirror of https://github.com/abinit/abinit.git
124 lines
3.5 KiB
Plaintext
124 lines
3.5 KiB
Plaintext
# C in diamond structure; Very rough 2x2x2 special point grid; low ecut.
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# Only 1 random q-points
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ndtset 1
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jdtset 7
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elph2_imagden 0.1 eV
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ngkpt 3*2
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#This should not change with convergence studies
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nshiftk 1
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shiftk 0.0 0.0 0.0
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# Ground state density
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# prtden1 1
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# tolwfr1 1.0e-16
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# kptopt1 1
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# Response function calculation of d/dk wave function
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# getwfk2 1
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# iscf2 -3 # Need this non-self-consistent option for d/dk
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# tolwfr2 1.0e-16
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# kptopt2 2 # Use time-reversal symmetry
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# rfelfd2 2 # Calculate d/dk wave function only
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# nqpt2 1
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# qpt2 0.0 0.0 0.0
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# Response function calculation of Q=0 phonons and electric field pert.
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# getwfk3 1
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# getddk3 2
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# rfphon3 1
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# rfelfd3 3 # Electric-field perturbation response only
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# tolwfr3 1.0e-16
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# kptopt3 2
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# nqpt3 1
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# qpt3 0.0 0.0 0.0
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# Non self-consistent calculation with an abritrary q point
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# getden4 1
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# getwfk4 1
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# iscf4 -2
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# nqpt4 1
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# qpt4 1/150 0.0 0.0
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# tolwfr4 1.0d-16
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# Computation at q without getddb to cancel the divergence (el-ph)
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# getwfk5 1
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# getwfq5 4
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# nqpt5 1
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# qpt5 1/150 0.0 0.0
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# ieig2rf5 4 # Static eigenvalues corrections using DFPT (Sternheimer)
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# smdelta5 1 # Flag required to produce the _EIGI2D used to
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# # compute the lifetime of electronic levels.
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# # smdelta = 1 ==> Fermi-Dirac smearing.
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# rfphon5 1 # Do phonon response
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# tolwfr5 1.0d-16
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# Computation at q with getddb to cancel the divergence (el-ph)
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# getddb6 3
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# getwfk6 1
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# getwfq6 4
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# nqpt6 1
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# qpt6 1/150 0.0 0.0
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# ieig2rf6 4 # Static eigenvalues corrections using DFPT (Sternheimer)
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# smdelta6 1 # Flag required to produce the _EIGI2D used to
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# # compute the lifetime of electronic levels.
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# # smdelta = 1 ==> Fermi-Dirac smearing.
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# rfphon6 1 # Do phonon response
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# tolwfr6 1.0d-16
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# Computation at q with irdddb to cancel the divergence (el-ph)
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irdddb7 3
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getwfk7 1
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getwfq7 4
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nqpt7 1
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qpt7 1/150 0.0 0.0
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ieig2rf7 4 # Static eigenvalues corrections using DFPT (Sternheimer)
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smdelta7 1 # Flag required to produce the _EIGI2D used to
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# compute the lifetime of electronic levels.
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# smdelta = 1 ==> Fermi-Dirac smearing.
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rfphon7 1 # Do phonon response
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tolwfr7 1.0d-16
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kptopt7 3
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# Cell dependant parameters
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acell 3*6.6709983131
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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nsym 1 # To be on the safe side. The implementation of symmetry should be perform.
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natom 2
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typat 1 1
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xred 3*0.0 3*0.25
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nband 12
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nbdbuf 2
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ntypat 1
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znucl 6
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diemac 6
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ecut 10
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enunit 2
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nstep 50
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istwfk *1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/6c.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t58.abi, t59.abi
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#%% [shell]
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#%% post_commands =
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#%% [files]
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#%% files_to_test =
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#%% t59.abo, tolnlines = 10, tolabs = 1.1e-3, tolrel = 8.0e-4, 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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#%% authors = S. Ponc\'e
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#%% keywords = NC, DFPT, EPH_OLD
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#%% description =
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#%% Diamond. Test the getddb variable that cancels the divergence in el-ph for small q-points
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#%% Such divergence is induced by a residual electric field.
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#%% Note: DATASET 7 test the irdddb that should behave exactly as getddb.
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#%% topics = TDepES
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#%%<END TEST_INFO>
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