mirror of https://github.com/abinit/abinit.git
81 lines
1.8 KiB
Plaintext
81 lines
1.8 KiB
Plaintext
# ----------------------------------------
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# - Input file for abinit -
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# - -
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# - Alu fcc -
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# ----------------------------------------
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# 2-Options for output:
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# ---------------------
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enunit 2
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prtvol 0
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prtden 0
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prtnabla 2
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# 3-Parameters governing the convergence:
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# ---------------------------------------
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ecut 10.
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pawecutdg 50.
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nband 10
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nstep 5
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toldfe 1.d-5
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# 4-Options for the choice of calculation:
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# ----------------------------------------
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occopt 3
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tsmear 0.0036749
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ionmov 0
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optcell 0
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# 5-Definition of the unit cell:
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# ------------------------------
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acell 3*7.38796
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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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natom 4
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ntypat 1
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typat 4*1
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znucl 13
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xred 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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amu 26.98
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# 6-Definition of special K-points:
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# ---------------------------------
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kptopt 0
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nkpt 1
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kpt 0. 0. 0.
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wtk 1.0
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istwfk 1
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# 7-Symmetries of the lattice:
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# ----------------------------
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nsym 1
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chkprim 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Al.gga.uspp.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t09.abi, t10.abi
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#%% [files]
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#%% files_to_test =
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#%% t09.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = S. Mazevet, M. Torrent
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#%% keywords = PAW
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#%% description =
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#%% Test to prepare a conductivity calculation (test v5#t10)
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#%% Ground state calculation for 4 Al atoms
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#%% The number of bands is unrealistic. This test produces files that are inputs for test 10.
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#%% It tests the following parts of the code:
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#%% optic_paw, optic_paw_core
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#%% Note that, in addition to the psp file, the core wave functions file is needed.
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#%%<END TEST_INFO>
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