mirror of https://github.com/abinit/abinit.git
86 lines
1.9 KiB
Plaintext
86 lines
1.9 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 3
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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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qptopt 0
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# Ground state density
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getwfk1 0
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getden1 0
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prtden1 1
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nqpt1 0
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ieig2rf1 0
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rfphon1 0
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smdelta1 0
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# Non self-consistent calculation with an abritrary q point
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getden2 -1
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ieig2rf2 0
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smdelta2 0
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rfphon2 0
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iscf2 -2
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qpt2 0.11 0.0 0.0
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wtq2 0.1 # Random weigth value for testing purposes.
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# Computation at an other q point
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getwfk3 -2
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getwfq3 -1
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qpt3 0.11 0.0 0.0
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wtq3 0.1 # Random weigth value for testing purposes.
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# Common input variables, to be superceded in some cases
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nqpt 1
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ieig2rf 4
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smdelta 1
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kptopt 3 # Need full k-point set for finite q response
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rfphon 1 # Do phonon response
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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 10
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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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tolwfr 1.0d-8
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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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#%% [shell]
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#%% post_commands =
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#%% [files]
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#%% files_to_test =
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#%% t57.abo, tolnlines = 7, tolabs = 1.1e-3, tolrel = 2.0e-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. The wtq variable is introduced to be able to reproduce the q-point
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#%% weight obtained with ngqpt and qptopt.
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#%% The main reason being that the initialization of large q-point (same for k-point) grid
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#%% is extremely slow. Inputing manually the qpt and wtq in the input file avoid such
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#%% inefficient initialization.
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#%% topics = TDepES
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#%%<END TEST_INFO>
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