mirror of https://github.com/abinit/abinit.git
154 lines
5.9 KiB
Plaintext
154 lines
5.9 KiB
Plaintext
# Si in diamond structure; 60 special points in core; low ecut.
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# Similar to paral[01] but it uses mkmem 0, mffmem 0
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acell 3*10.26311
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densty 1.2
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diemac 12.0d0
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ecut 5.8
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intxc 1
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localrdwf 1
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natom 2 nband 4
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ngfft 3*16
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nkpt 60
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nline 3
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nstep 2
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nsym 24
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ntypat 1
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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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xred 3*0.00d0 3*0.25d0
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timopt 2
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tnons 72*0.0
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tolwfr 1.d-20
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typat 1 1
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znucl 14
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paral_kgb 0
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kptopt 0
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kpt
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.43750000000000 .43750000000000 .43750000000000
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.43750000000000 .43750000000000 .31250000000000
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.43750000000000 .43750000000000 .18750000000000
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.43750000000000 .43750000000000 .06250000000000
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.50000000000000 .50000000000000 .06250000000000
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.56250000000000 .37500000000000 .00000000000000
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.56250000000000 .25000000000000 .00000000000000
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.43750000000000 .43750000000000 .56250000000000
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.43750000000000 .31250000000000 .31250000000000
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.43750000000000 .31250000000000 .18750000000000
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.43750000000000 .31250000000000 .06250000000000
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.37500000000000 .50000000000000 .06250000000000
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.50000000000000 .62500000000000 .18750000000000
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.43750000000000 .31250000000000 .68750000000000
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.43750000000000 .31250000000000 .56250000000000
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.43750000000000 .18750000000000 .18750000000000
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.43750000000000 .18750000000000 .06250000000000
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.25000000000000 .50000000000000 .06250000000000
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.37500000000000 .62500000000000 .18750000000000
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.43750000000000 .18750000000000 .68750000000000
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.43750000000000 .18750000000000 .56250000000000
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.43750000000000 .06250000000000 .06250000000000
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.12500000000000 .50000000000000 .06250000000000
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.25000000000000 .62500000000000 .18750000000000
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.56250000000000 .25000000000000 .62500000000000
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.43750000000000 .06250000000000 .56250000000000
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.00000000000000 .06250000000000 .50000000000000
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.56250000000000 .37500000000000 .50000000000000
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.56250000000000 .25000000000000 .50000000000000
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.56250000000000 .37500000000000 .37500000000000
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.56250000000000 .25000000000000 .37500000000000
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.56250000000000 .25000000000000 .25000000000000
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.31250000000000 .31250000000000 .31250000000000
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.31250000000000 .31250000000000 .18750000000000
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.31250000000000 .31250000000000 .06250000000000
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.37500000000000 .37500000000000 .06250000000000
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.50000000000000 .50000000000000 .18750000000000
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.31250000000000 .31250000000000 .68750000000000
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.31250000000000 .18750000000000 .18750000000000
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.31250000000000 .18750000000000 .06250000000000
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.25000000000000 .37500000000000 .06250000000000
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.37500000000000 .50000000000000 .18750000000000
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.50000000000000 .62500000000000 .31250000000000
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.31250000000000 .06250000000000 .06250000000000
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.12500000000000 .37500000000000 .06250000000000
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.25000000000000 .50000000000000 .18750000000000
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.37500000000000 .62500000000000 .31250000000000
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.00000000000000 .06250000000000 .37500000000000
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.12500000000000 .50000000000000 .18750000000000
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.00000000000000 .18750000000000 .50000000000000
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.18750000000000 .18750000000000 .18750000000000
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.18750000000000 .18750000000000 .06250000000000
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.25000000000000 .25000000000000 .06250000000000
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.37500000000000 .37500000000000 .18750000000000
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.18750000000000 .06250000000000 .06250000000000
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.12500000000000 .25000000000000 .06250000000000
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.25000000000000 .37500000000000 .18750000000000
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.00000000000000 .06250000000000 .25000000000000
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.06250000000000 .06250000000000 .06250000000000
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.12500000000000 .12500000000000 .06250000000000
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kptnrm 1
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wtk
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.00390625000000 .01171875000000 .01171875000000 .01171875000000
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.01171875000000 .01171875000000 .01171875000000 .01171875000000
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.01171875000000 .02343750000000 .02343750000000 .02343750000000
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.02343750000000 .02343750000000 .02343750000000 .01171875000000
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.02343750000000 .02343750000000 .02343750000000 .02343750000000
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.02343750000000 .01171875000000 .02343750000000 .02343750000000
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.02343750000000 .02343750000000 .01171875000000 .02343750000000
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.02343750000000 .01171875000000 .02343750000000 .01171875000000
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.00390625000000 .01171875000000 .01171875000000 .01171875000000
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.01171875000000 .01171875000000 .01171875000000 .02343750000000
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.02343750000000 .02343750000000 .02343750000000 .01171875000000
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.02343750000000 .02343750000000 .02343750000000 .01171875000000
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.02343750000000 .01171875000000 .00390625000000 .01171875000000
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.01171875000000 .01171875000000 .01171875000000 .02343750000000
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.02343750000000 .01171875000000 .00390625000000 .01171875000000
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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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#%% [files]
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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4, 10
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#%% max_nprocs = 10
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#%% [NCPU_1]
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#%% files_to_test = t02_MPI1.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_2]
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#%% files_to_test = t02_MPI2.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_4]
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#%% files_to_test = t02_MPI4.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_10]
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#%% files_to_test = t02_MPI10.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [extra_info]
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#%% keywords = NC
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#%% authors = Unknown
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#%% description = Si in diamond structure; 60 special points, not in core; low ecut.
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#%%<END TEST_INFO>
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