mirror of https://github.com/abinit/abinit.git
66 lines
1.0 KiB
Plaintext
66 lines
1.0 KiB
Plaintext
#### This is a GGA calculation for NiO.
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ndtset 3
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wfoptalg 114
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nblock_lobpcg 2
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#bandpp 8 # already set by nblock_lobpcg
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prtvol 5
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tolvrs 1e-10
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tolwfr_diago2 1e-18
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tolvrs3 1e-10
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tolwfr3 1e-15
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tolwfr_diago3 1e-18
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nstep 100
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nline 4
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istwfk *1
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##### CONVERGENCE PARAMETERS
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ecut 4
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pawecutdg 8
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nband 16
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occopt 7 tsmear 5.0d-3
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##### PHYSICAL PARAMETERS
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natom 2 ntypat 2 typat 1 2
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znucl 28.0 8.0
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xred 0 0 0
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0.5 0.5 0.5
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acell 3*7.92
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rprim 0.0 1/2 1/2
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1/2 0.0 1/2
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1/2 1/2 0.0
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##### K-POINTS
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kptrlatt 1 0 0 0 1 0 0 0 1
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chksymbreak 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "28ni.paw, 8o.2.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% need_cpp_vars = HAVE_FFTW3 or HAVE_DFTI
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#%% [files]
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#%% files_to_test =
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#%% t202.abo, tolnlines = 95, tolabs = 4.e-6, tolrel = 7.e-3
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = L. Baguet
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#%% keywords = PAW
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#%% description =
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#%% Test tolwfr_diago with lobpcg (114).
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#%% topics = DFT+U
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#%%<END TEST_INFO>
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