mirror of https://github.com/abinit/abinit.git
133 lines
2.8 KiB
Plaintext
133 lines
2.8 KiB
Plaintext
# Test germanium linear chain.
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# DATASET No 1:
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# Ground state
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#
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# DATASET No 2:
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# NSCF calculation with shift, q(0 0 1/2)
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#
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# DATASET No 3:
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# Phonon calculation at q(0 0 1/2), displacement of atom 1 in direction x
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#
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# DATASET No 4:
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# NSCF calculation with shift, q(0 0 0.21)
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# with a badly commensurate vector
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#
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# DATASET No 5:
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# Phonon calculation at q(0 0 0.21), displacement of atom 1 in direction x
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# with a badly commensurate vector
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#
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# Warning : no mass is input, so do not test frequencies, but 2DTE
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ndtset 5
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# DATASET No 1:
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# Ground state
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nqpt1 0
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# DATASET No 2:
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# NSCF calculation with shift, q(0 0 1/2)
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nqpt2 1
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iscf2 -2
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qpt2 0.0 0.0 0.5
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getden2 1
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getwfk2 1
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# DATASET No 3:
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# Phonon calculation at q(0 0 1/2), displacement of atom 1 in direction x
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nqpt3 1
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qpt3 0.0 0.0 0.5
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getwfk3 1
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getwfq3 2
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diemix3 0.7d0
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diemac3 1.0d0
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prtvol3 10
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rfphon3 1
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rfatpol3 1 1
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rfdir3 0 0 1
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tolwfr3 1.0d-15
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# DATASET No 4:
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# NSCF calculation with shift, q(0 0 0.21)
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nqpt4 1
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iscf4 -2
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qpt4 0.0 0.0 0.21
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getden4 1
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getwfk4 1
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# DATASET No 5:
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# Phonon calculation at q(0 0 0.21), displacement of atom 1 in direction x
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nqpt5 1
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qpt5 0.0 0.0 0.21
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getwfk5 1
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getwfq5 4
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diemix5 0.15
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diemac5 1.5d0
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prtvol5 10
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rfphon5 1
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rfatpol5 1 1
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rfdir5 0 0 1
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nstep5 60
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tolwfr5 1.0d-15
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#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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# Common data
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acell 3*10.00
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amu 1.0d0
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diemac 1.5
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ecut 1.20
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ixc 3
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kptopt 0
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kpt
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0.00000 0.00000 -0.37500
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0.00000 0.00000 -0.12500
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0.00000 0.00000 0.12500
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0.00000 0.00000 0.37500
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natom 2
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nband 4
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ngfft 3*16
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nkpt 4
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nstep 30
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nsym 1
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ntypat 1
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occopt 1
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prtden 1
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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symrel 1 0 0
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0 1 0
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0 0 1
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xred 0.0 0.0 -0.15
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0.0 0.0 0.15
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tnons 3*0.0
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typat 1 1
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tolwfr 1.e-22
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wtk 4*0.25
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znucl 32
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rfatpol 1 1 # Only for backward compatibility
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pp_dirpath "$ABI_PSPDIR"
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pseudos "32ge.SJ_mod"
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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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#%% t09.abo, tolnlines = 4, tolabs = 7.0e-10, tolrel = 7.0e-01
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% keywords = NC, DFPT
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#%% authors = Unknown
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#%% description =
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#%% Same as test 2-3 (Germanium linear chain, with a local psp),
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#%% but at non-zero 0 : q=(0 0 0.5).
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#%% Similar to test4, actually, with Si changed to Ge.
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#%%<END TEST_INFO>
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