mirror of https://github.com/abinit/abinit.git
56 lines
1.4 KiB
Plaintext
56 lines
1.4 KiB
Plaintext
#test germanium linear chain with xc. Do not use multi-data features.
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#Step 1 : ground-state calc.
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acell 3*10.00
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ecut 1.20
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ixc 3 diemac 1.5
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kptopt 0
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kpt
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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 nband 4
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ngfft 3*16 nkpt 2
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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-22
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wtk 2*0.5
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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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#%% test_chain = t02.abi, t03.abi
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#%% [files]
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#%% files_to_test =
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#%% t02.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% keywords = NC
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#%% authors = Unknown
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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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#%% with exchange-correlation (ixc=3). Uses 2 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.
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#%% Same as test 1, except ixc and the k-points, and
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#%% except that it doesn't uses multi-data mode, so GS and RF
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#%% calculations are separated.
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#%% (see test.ge.xc5 of RESPFN)
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#%%<END TEST_INFO>
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