mirror of https://github.com/abinit/abinit.git
75 lines
1.7 KiB
Plaintext
75 lines
1.7 KiB
Plaintext
# Hydrogen diatomic molecule : computation of derivatives
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# of the energy, to a very high accuracy.
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# Here, test the treatment of occupation numbers that differ from 2.0d0
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# Dataset 1 : GS computation
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# Dataset 2 : RF calculation
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ndtset 2
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#Specific for RF
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rfphon2 1
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rfatpol2 2 2
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rfdir2 1 0 0
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# nline2 6
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# nnsclo2 3
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nqpt2 1
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# nstep2 1
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qpt2 0.0 0.0 0.0
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diemix2 0.35
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diemac2 1.0
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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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#Common data
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acell 12 10 10
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amu 1.008
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diemac 1.0d0 diemix 0.5d0
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ecut 4.5
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getwfk -1
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kptopt 0
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kpt 3*0.0
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natom 2
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nband 2
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nkpt 1
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nline 3 nstep 20
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nsym 4 ntypat 1
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occopt 1
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rprim 1 0 0 0 1 0 0 0 1
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symrel 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 -1
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tnons 12*0
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tolvrs 1.0d-15
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typat 2*1
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wtk 1
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xred -0.047 0 0 0.047 0 0
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znucl 1.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/1h.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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#%% t34.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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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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#%% Again H2 molecule in a big box (like test 33).
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#%% With the same configuration and parameters as test 33,
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#%% investigate the treatment of unoccupied states :
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#%% use nband 2 and occopt 1 , causing occ 2.0 1.0 . The same results
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#%% as with test 33 are obtained.
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#%%<END TEST_INFO>
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