mirror of https://github.com/abinit/abinit.git
73 lines
1.7 KiB
Plaintext
73 lines
1.7 KiB
Plaintext
# Si in diamond structure; 2 special points; low ecut.
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# With a 4x4x4 k point grid (!only one shift, but OK
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# because symmetry is imposed), compute the
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# dielectric constant with a scissor
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ndtset 4
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#First dataset : SC run with 2 kpoints
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kptopt1 1
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prtden1 1
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#Second dataset : d/dk response calculation
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iscf2 -3
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rfelfd2 2 getwfk2 1 getden2 1
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rfdir2 1 0 0
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kptopt2 2
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#Third dataset : homogeneous electric field response without a scissor
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rfelfd3 3 getwfk3 1 getddk3 2
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rfdir3 1 1 1
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kptopt3 2
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#Fourth dataset : homogeneous electric field response with a scissor
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rfelfd4 3 getwfk4 1 getddk4 2
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rfdir4 1 1 1
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kptopt4 2
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dfpt_sciss4 0.5 eV
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#Common data
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acell 3*10.18
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diemac 12.0d0
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ecut 3.0
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natom 2
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nband 4
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nstep 15
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ntypat 1
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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tolwfr 3.0d-22
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typat 1 1
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xred 3*0.00d0 3*1/4
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znucl 14
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#k point sampling
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ngkpt 4 4 4
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc"
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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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#%% t46.abo, tolnlines= 0, tolabs= 0.000, tolrel= 0.000
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC, DFPT
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#%% description =
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#%% Si in diamond structure; 2 special points; low ecut.
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#%% With a 4x4x4 k point grid (!only one shift, but OK
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#%% because symmetry is imposed), compute the
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#%% dielectric constant with a scissor .
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#%% Note that the fulfilment of the charge neutrality sum rule, already broken without a scissor operator, is
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#%% strongly affected by a scissor
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#%%<END TEST_INFO>
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