mirror of https://github.com/abinit/abinit.git
56 lines
1.1 KiB
Plaintext
56 lines
1.1 KiB
Plaintext
# Isolated Bi atom
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ndtset 2
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pawspnorb1 0 ! Without spin-orbit
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pawspnorb2 1 ! With spin-orbit
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nsym 1
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# cutoff, k-points:
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kptopt 4
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ecut 8
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pawecutdg 15
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# Crystal cell definition:
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natom 1
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ntypat 1
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typat 1
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znucl 83.d0
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xred 3*0.0
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acell 3*10 #This parameter is of course for testing purposes only
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# electron occupation:
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occopt 7
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tsmear 0.02
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nband1 12
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nband2 24 # 2 times more band with SOC
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# SCF:
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nstep 20
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toldfe 1.0d-7
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# Pseudo:
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pw_std/Bi.xml"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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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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#%% tspin_6.abo, tolnlines= 5, tolabs= 3.000e-08, tolrel= 3.000e-03
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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 = PAW
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#%% description =
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#%% Bismuth atom, isolated, in a supercell - with and without spin-orbit coupling.
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#%%<END TEST_INFO>
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