mirror of https://github.com/abinit/abinit.git
101 lines
1.6 KiB
Plaintext
101 lines
1.6 KiB
Plaintext
#Silicon, treated with nspden=2, RF calculation, phonon at L point
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#contributed by Hasegawa-san
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ndtset 3
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#Dataset 1
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kptopt1 1
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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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tolvrs1 1.0d-20
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#Dataset 2
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qpt2 1 0 0
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iscf2 -2
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tolwfr2 1.0d-20
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#Dataset 3
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getwfq3 2
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qpt3 1 0 0
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rfphon3 1
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tolvrs3 1.0d-12
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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getwfk 1
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getden 1
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kptopt 3
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nqpt 1
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qptnrm 2
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nband 6
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nbdbuf 2
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nspden 2
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nsppol 2 spinmagntarget 0.0d0
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spinat
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0.0 0.0 2.0
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0.0 0.0 2.0
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occopt 1
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#Definition of the unit cell
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acell 3*10.208
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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 1
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znucl 14
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#Definition of the atoms
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natom 2
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typat 1 1
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xred
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0.0 0.0 0.0
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0.25 0.25 0.25
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#Definition of the planewave basis set
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ecut 4
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#Definition of the k-point grid
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ngkpt 2 2 2
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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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#Definition of the SCF procedure
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ixc 7
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nstep 12
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diemac 3.0
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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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#%% t86.abo, tolnlines = 2, tolabs = 1.1e-05, tolrel = 3.0e-04, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = T. Hasegawa
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#%% keywords = NC, DFPT
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#%% description =
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#%% Si diamond
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#%% Spin-polarized calculation (nspden=2)
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#%% RF phonon with q=0.5 0 0
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#%%<END TEST_INFO>
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