mirror of https://github.com/abinit/abinit.git
88 lines
2.3 KiB
Plaintext
88 lines
2.3 KiB
Plaintext
#test germanium linear chain without xc.
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#Step 1 : ground-state calc.
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#Step 2 : response-function calculation with all wfs in core memory
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#Step 3 : restart response-function calculation from 1wf of previous step
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#Warning : no mass is input, so do not test frequencies, but 2DTE
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#Same as Test_v2#1, except for the use of dilatmx.
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ndtset 3
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#For the response function calculation step2
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rfphon2 1
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nqpt2 1
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getwfk2 1
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diemix2 0.35
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diemac2 1.0
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nstep2 12 # Do a small number a of SCF cycles : the convergence
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# will be reached with the next dataset
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#For the response function calculation step3
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rfphon3 1
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nqpt3 1
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getwfk3 1
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get1wf3 2
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diemix3 0.35
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diemac3 1.0
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#Common to response function calculations, and not used by GS
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rfatpol 2 2
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rfdir 0 0 1
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qpt 0.0 0.0 0.0
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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 3*10.00
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amu 1.0d0
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dilatmx 1.1
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ecut 1.20
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ixc 0
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kptopt 0
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kpt
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0.00000 0.00000 -3/8
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0.00000 0.00000 -1/8
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0.00000 0.00000 1/8
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0.00000 0.00000 3/8
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natom 2 nband 4
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ngfft 3*16 nkpt 4
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nstep 30
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nsym 1 ntypat 1
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occopt 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 0 1 0 0 0 1
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xred 0.0 0.0 0.0
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0.0 0.0 0.3
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tnons 3*0.0
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typat 1 1
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tolwfr 1.e-15
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wtk 4*0.25
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znucl 32
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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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#%% t06.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 4
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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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#%% Linear chain of Ge2 molecules (2 atoms per unit cell),
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#%% using a local (Starkloff-Joannopoulos) pseudopotential,
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#%% and no exchange-correlation (ixc=0). Uses 4 k-points.
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#%% Computation of the second derivative of the total energy
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#%% with respect to a atomic displacement along the chain,
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#%% with q(0 0 0) wavevector. Similar to test v2 #1, except
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#%% that it uses dilatmx=1.1 .
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#%%<END TEST_INFO>
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