mirror of https://github.com/abinit/abinit.git
67 lines
1.7 KiB
Plaintext
67 lines
1.7 KiB
Plaintext
# Check of inaccurate values of xred and acell.
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tolsym 5e-4
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##############################################
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#### SECTION: basic
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##############################################
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ecut 5.0
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nsppol 1
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nband 40
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ngkpt 1 1 2
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shiftk
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0.0 0.0 0.5
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nshiftk 1
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kptopt 1
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tolrff 0.02
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nstep 2
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##############################################
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#### STRUCTURE
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##############################################
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natom 4
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ntypat 2
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typat
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2 2 1 1
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znucl 30 34
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xred
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0.3333330000 0.6666670000 5.8400000000d-04
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0.6666670000 0.3333330000 0.5005840000
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0.3333330000 0.6666670000 0.3744160000
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0.6666670000 0.3333330000 0.8744160000
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# xred
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# 3.3333300000E-01 6.6666650000E-01 5.8400000000E-04
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# 6.6666700000E-01 3.3333350000E-01 5.0058400000E-01
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# 3.3333300000E-01 6.6666650000E-01 3.7441600000E-01
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# 6.6666700000E-01 3.3333350000E-01 8.7441600000E-01
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acell 1.0 1.0 1.0
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rprim
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3.8300288793 -6.6338023023 0.0000000000
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3.8300288793 6.6338023023 0.0000000000
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0.0000000000 0.0000000000 12.5901434581
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pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pbe_std_psp8"
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pseudos = "Zn-sp.psp8, Se-d.psp8"
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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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#%% t193.abo , tolnlines = 23, tolabs = 2.000e-05, tolrel = 3.000e-05
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% references =
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#%% keywords =
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#%% description =
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#%% ZnSe wurtzite, rather inaccurate rprimd and xred.
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#%% Test automatic correction of rprimd, tnons and xred, as well as
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#%% automatic alignment of xred with the FFT grid, within the allowed tolsym tolerance.
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#%% topics = crystal
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#%%<END TEST_INFO>
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