mirror of https://github.com/abinit/abinit.git
89 lines
2.3 KiB
Plaintext
89 lines
2.3 KiB
Plaintext
# Hydrogen diatomic molecule : computation of derivatives
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# of the energy, to a very high accuracy
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# Similar to Test_v2#33, except use the x-only PBE GGA
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# Datasets 1 to 5 : GS computations at slightly different geometries,
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# for finite-difference analysis of forces, including the target
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# geometry (for dataset 3)
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# Step 6 : RF calculation
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ndtset 6
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xred1 -0.047 0 0 0.04690 0 0
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xred2 -0.047 0 0 0.04695 0 0
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xred3 -0.047 0 0 0.047 0 0
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xred4 -0.047 0 0 0.04705 0 0
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xred5 -0.047 0 0 0.04710 0 0
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xred6 -0.047 0 0 0.047 0 0
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#Specific for RF
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rfphon6 1
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rfatpol6 2 2
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rfdir6 1 0 0
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nqpt6 1
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qpt6 0.0 0.0 0.0
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getwfk6 3
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nstep6 20
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diemac6 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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ixc 12
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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 1
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nkpt 1
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nline 3 nstep 30
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nsym 4 ntypat 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-8
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typat 2*1
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wtk 1
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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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#%% t07.abo, tolnlines = 1, tolabs = 1.100e-09, tolrel = 3.000e-04
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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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#%% H2 molecule, using a local pseudopotential, and GGA.
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#%% Similar to test 33 of v2.
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#%% Use the x-only PBE functional.
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#%% Compute the interatomic force constant for the
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#%% displacement of the second atom along x.
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#%% RF calculation of the 2DTE gives 189.10691 Ha
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#%% while finite differences gives :
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#%% with delta(xred)=0.0002, 189.10790 Ha
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#%% with delta(xred)=0.0001, 189.10703 Ha .
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#%% Combining the results gives 189.10675 Ha. The
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#%% agreement is quite good, and might likely be improved
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#%% by increasing tolvrs.
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#%%<END TEST_INFO>
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