mirror of https://github.com/abinit/abinit.git
51 lines
826 B
Plaintext
51 lines
826 B
Plaintext
#Positron calculation
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positron 1
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ixcpositron 1
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acell 3*7.7925
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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ntypat 1
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znucl 13
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natom 4
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typat 4*1
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xred
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0.0 0.0 0.0
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0.5 0.5 0.0
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0.5 0.0 0.5
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0.0 0.5 0.5
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chkprim 0
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ecut 12.0
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nband 1
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kptopt 0
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ngkpt 0. 0. 0.
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nstep 20
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tolvrs 1.0d-9
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iscf 17 # Needed for electron-positron
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13alpos.psppos"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t95.abi, t96.abi
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#%% [files]
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#%% files_to_test =
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#%% t96.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 = Unknown
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#%% keywords =
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#%% description =
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#%% Al FCC, in conventional cell (4 atoms/cell).
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#%% Positron calculation : lifetime and decay rate.
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#%% topics = positron
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#%%<END TEST_INFO>
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