mirror of https://github.com/abinit/abinit.git
85 lines
1.9 KiB
Plaintext
85 lines
1.9 KiB
Plaintext
# Si in diamond structure; 2 special points; low ecut.
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ndtset 4
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nband 6
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wfoptalg1 114 # lobpcg (MPI+OpenMP)
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wfoptalg2 114 # lobpcg (MPI+OpenMP)
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nblock_lobpcg1 2 # so bandpp = 3
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bandpp2 3 # so nblock_lobpcg = 2
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wfoptalg3 4 # lobpcg (MPI only)
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wfoptalg4 4 # lobpcg (MPI only)
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nblock_lobpcg3 2 # so bandpp = 3
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bandpp4 3 # so nblock_lobpcg = 2
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acell 3*10.26311
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diemac 12.0d0
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ecut 5.8
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enunit 2
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intxc 1
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kptopt 0
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kpt 1 1 1 1 2 2 kptnrm 4
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natom 2
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nkpt 2
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nline 3
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nstep 10
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nsym 24 ntypat 1
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occ 4*2.0d0 2*0.0d0 occopt 0
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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symrel
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1 0 0 0 1 0 0 0 1
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0 1 -1 1 0 -1 0 0 -1
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0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0
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0 1 0 0 0 1 1 0 0
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1 0 -1 0 0 -1 0 1 -1
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0 -1 0 1 -1 0 0 -1 1
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-1 0 1 -1 1 0 -1 0 0
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0 0 1 1 0 0 0 1 0
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0 0 -1 0 1 -1 1 0 -1
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1 -1 0 0 -1 1 0 -1 0
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-1 1 0 -1 0 0 -1 0 1
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1 0 -1 0 1 -1 0 0 -1
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0 1 0 1 0 0 0 0 1
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-1 0 1 -1 0 0 -1 1 0
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0 -1 0 0 -1 1 1 -1 0
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-1 1 0 -1 0 1 -1 0 0
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1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1
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0 0 1 0 1 0 1 0 0
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0 -1 1 1 -1 0 0 -1 0
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-1 0 0 -1 1 0 -1 0 1
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1 0 0 0 0 1 0 1 0
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0 1 -1 0 0 -1 1 0 -1
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timopt -1
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tnons 72*0.0
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tolmxf 1.0d-4
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tolwfr 1.0d-20
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typat 1 1
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wtk 1 3
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xred 3*0.00d0 3*0.25d0
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znucl 14
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pp_dirpath "$ABI_PSPDIR"
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pseudos "14si.psp"
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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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#%% t205.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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#%% [extra_info]
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#%% authors = L. Baguet
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#%% references =
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#%% keywords =
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#%% description = Simple input (from fast/t03) to test nblock_lobpcg variable
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#%%<END TEST_INFO>
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