mirror of https://github.com/abinit/abinit.git
67 lines
1.3 KiB
Plaintext
67 lines
1.3 KiB
Plaintext
# FCC Al; non-selfconsistent computation of wavefunctions
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istatr 999
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ndtset 2
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iscf -2
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nqpt1 0
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nqpt2 1
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qpt2 0.25 -0.125 0.125
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acell 3*7.56
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densty 1.2
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ecut 10
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enunit 2
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kptopt 3
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localrdwf 1
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nkpt 256
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ngkpt 4 4 4
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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natom 1 nband 5 nbdbuf 0
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nstep 20
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ntypat 1
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occopt 4
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paral_kgb 0
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prteig 1
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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timopt 2
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tolwfr 1.0d-18
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typat 1
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xred 0.0 0.0 0.0
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znucl 13.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/13al.pspgth"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t51.abi, t52.abi, t53.abi
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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 = t52_MPI1.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_2]
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#%% files_to_test = t52_MPI2.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_4]
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#%% files_to_test = t52_MPI4.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_10]
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#%% files_to_test = t52_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 = FCC Al; non-selfconsistent computation of wavefunctions
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#%%<END TEST_INFO>
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