mirror of https://github.com/abinit/abinit.git
48 lines
634 B
Plaintext
48 lines
634 B
Plaintext
# Bi atom : GGA PBE from LibXC
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builtintest 6
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#GGA PBE
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ixc -101130
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#Common data
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acell 3*11
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diemac 2.0d0
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diemix 0.5d0
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ecut 10
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nband 4 4
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kptopt 0
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nkpt 1
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nstep 2
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occopt 2
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occ 1 1 1 1 1 0 0 0
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tolwfr 1.0d-14
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xred 3*0
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ntypat 1
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natom 1
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typat 1
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znucl 83
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nspinor 1
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nsppol 2
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nspden 2
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spinat 1.0 0.0 0.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/83bi.5.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% no_check = yes
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#%% executable = abinit
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#%% need_cpp_vars = HAVE_LIBXC
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#%% [files]
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords =
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#%% description = Bi atom with PAW, GGA PBE from LibXC
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#%%<END TEST_INFO>
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