mirror of https://github.com/abinit/abinit.git
85 lines
2.2 KiB
Plaintext
85 lines
2.2 KiB
Plaintext
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# Ice VIII, GGA with low ecut and k point sampling
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# only one perturbation, file from DKlug.
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# Small ecut, and very small number of steps,
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# especially for RF
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ndtset 2
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#Dataset 1 : SCF
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kptopt1 1
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tolwfr1 1.0d-22
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nstep1 10
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#Dataset 2 : RF at q=0 0 0 (this is always needed for IFCs)
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getwfk2 1
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kptopt2 3
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nqpt2 1
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qpt2 0.0d0 0.0d0 0.0d0
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rfatpol 11 11
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rfdir 1 0 0
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rfphon2 1
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toldfe2 1.0d-10
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nstep2 2
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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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# data common to all sets
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ngkpt 1 1 1
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nshiftk 1
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shiftk 0.0 0.0 0.0
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acell 3*8.0
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ecut 19.0
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ixc 11
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diemac 5.0
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natom 12
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ntypat 2
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nband 16
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occopt 1
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znucl 1 8
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typat 1 1 1 1 1 1 1 1 2 2 2 2
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rprim -.5 .5 .72462 .5 -.5 .72462 .5 .5 -.72462
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xred 0.61537 0.19604 0.41933
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0.27671 0.19604 0.08067
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0.38463 0.80396 0.58067
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0.72329 0.80396 0.91933
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0.80396 0.38463 0.08067
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0.80396 0.72329 0.41933
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0.19604 0.61537 0.91933
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0.19604 0.27671 0.58067
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0.35639 0.10639 0.25000
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0.64361 0.89361 0.75000
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0.89361 0.64361 0.25000
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0.10639 0.35639 0.75000
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/01h.pspgth, PseudosTM_pwteter/8o.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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#%% t82.abo, tolnlines = 1, tolabs = 1.100e-06, tolrel = 1.600e-04, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = D. Klug
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#%% keywords = NC, DFPT
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#%% description =
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#%% Ice VIII (H2O centered tetragonal), with only the Gamma point, and a
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#%% low ecut, and small number of steps. Test GS and RF (only one perturbation).
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#%% This is to check that local and non-local (so, varying number
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#%% of projectors) psps can be merged.
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#%% Same as test 81, except GGA.
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#%% Note that the underlying FFT grid does not respect the
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#%% symmetry of the lattice.
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#%% Contirbuted by
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#%%<END TEST_INFO>
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