mirror of https://github.com/abinit/abinit.git
40 lines
904 B
Plaintext
40 lines
904 B
Plaintext
# Minimal file to test structure (inaccurate POSCAR) and symmetry recognition
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structure "poscar:t196_POSCAR_mp-1218490"
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# Minimal parameters
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ecut 2
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tolwfr 1.0d-12
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nstep 1
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nline 1
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# k-point grid
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kptopt 1
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shiftk 0.0 0.0 0.0
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ngkpt 1 1 1
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#Pseudos
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pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
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pseudos "38sr.2.hgh, 60nd.14.hgh, 29cu.1.hgh, 44ru.8.hgh, 8o.6.hgh"
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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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#%% t196.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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#%% [shell]
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#%% pre_commands =
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#%% iw_cp t196_POSCAR_mp-1218490 t196_POSCAR_mp-1218490;
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% references =
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#%% keywords = POSCAR
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#%% description =
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#%% Sr3 Nd1 Cu1 Ru1 O8, inaccurate parameters.
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#%% Test inaccurate POSCAR and symmetry recognition
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#%% topics = crystal
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#%%<END TEST_INFO>
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