mirror of https://github.com/abinit/abinit.git
110 lines
2.3 KiB
Plaintext
110 lines
2.3 KiB
Plaintext
# C in diamond structure; Very rough 2x2x2 special point grid; low ecut.
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# Only 3 q-points
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ndtset 7
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# First compute the corse k-grid that must be commensurable with the q-grid.
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prtwf1 1
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prtden1 1
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ngkpt2 4 4 4
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getwfk2 -1
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getden2 -1
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iscf2 -2
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# Then make the temperature dependent calculation
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# 1) Non self-consistent calculation with an arbitrary q point
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getden3 1
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iscf3 -2
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nqpt3 1
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iqpt3 1
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# 2) Computation at an other q point
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getwfk4 1
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getwfq4 3
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getwfkfine4 2
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nqpt4 1
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iqpt4 1
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ieig2rf4 1
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smdelta4 1
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rfphon4 1
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# Then re-do it for the two last q-points
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getden5 1
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iscf5 -2
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nqpt5 1
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iqpt5 2
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getwfk6 1
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getwfq6 5
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getwfkfine6 2
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nqpt6 1
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iqpt6 2
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ieig2rf6 1
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smdelta6 1
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rfphon6 1
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getden7 1
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iscf7 -2
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nqpt7 1
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iqpt7 3
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#Size-dependent parameters
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acell 3*6.70346805
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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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 8
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0
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kptopt 3
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ngqpt 2 2 2
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qptopt 1
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nshiftq 1
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shiftq 0.0 0.0 0.0
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elph2_imagden 0.1 eV
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#rfasr 1
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# Miscellaneous
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ntypat 1
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znucl 6
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diemac 6.0d0
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ecut 20
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ecutsm 0.5
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enunit 2
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nstep 30
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nsym 1
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tolwfr 1.0d-16
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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 = t50.abi, t51.abi, t52.abi, t53.abi, t54.abi
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#%% [shell]
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#%% post_commands =
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#%% ww_cp t50o_DS2_WFK t51i_DS1_WFK;
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#%% ww_cp t50o_DS7_WFQ t51i_DS1_WFQ;
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#%% ww_cp t50o_DS1_WFK t51o_DS99_WFK;
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#%% [files]
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#%% files_to_test =
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#%% t50.abo, tolnlines = 10, 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.
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#%% Test temperature-dependent of the electronic structure, with
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#%% reduction of the number of q points to be computed, thanks to thmflag=7 .
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#%% The temperature-dependent shifts must be averaged over degenerate states.
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#%% This temperature-dependent calculation make use of a k-point interpolation to speed up
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#%% the convergence study with respect to the q-points integration. Two q-points are computed.
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#%% topics = TDepES
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#%%<END TEST_INFO>
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