mirror of https://github.com/abinit/abinit.git
120 lines
2.7 KiB
Plaintext
120 lines
2.7 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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pawovlp -1
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nctime 1
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lotf_nitex 10
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lotf_nneigx 40
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lotf_version 2
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lotf_classic 5
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# 3-Parameters governing the convergence:
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# ---------------------------------------
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ecut 3.
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pawecutdg 50.
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nband 200
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nstep 2
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toldfe 1.d-7
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paral_kgb 1
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npband 2
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bandpp 1
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npfft 2
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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 0.00950078
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optcell 0
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wfoptalg 4 nloc_mem 1 intxc 0
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fftalg 401 # Although this is the default, do not remove this line. See KNOWN_PROBLEM 802.1
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istwfk 1
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iomode 0
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# 5-Definition of the unit cell:
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# ------------------------------
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acell 3*15.7060
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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 8
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ntypat 1
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typat 8*1
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znucl 79
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xred
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0.3070447742938996 0.1938875168561936 0.0812259241938591
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0.0687792748212814 0.1905390173196793 0.3155454397201538
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0.0510356836020946 0.9307171702384948 0.0786835923790932
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0.0550798662006855 0.9343025088310241 0.5588538646697998
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0.3072914183139801 0.6810553669929504 0.0852320715785027
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0.3054374158382416 0.4422008693218232 0.3283773362636567
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0.0591338612139225 0.4367150068283081 0.0646553412079811
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0.0729252994060516 0.7043191790580749 0.8204531669616699
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amu 196.96655
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# 6-Definition of special K-points:
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# ---------------------------------
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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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ngkpt 1 1 1
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kptopt 1
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kptnrm 1
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# nshiftk 1
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# shiftk 0.0 0.0 0.0
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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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# 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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#8- Molecular Dynamics
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#-----------------------------
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ionmov 12
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dtion 100
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ntime 2
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mdtemp 3600 3600
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Au.lda.atompaw"
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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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#%% [paral_info]
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#%% nprocs_to_test = 4
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#%% max_nprocs = 4
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#%% [NCPU_4]
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#%% files_to_test = t41_MPI4.abo, tolnlines= 10, tolabs= 1.0e-4, tolrel= 5.0e-5, fld_options= -medium
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#%% [extra_info]
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#%% keywords = PAW
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#%% authors = M. Mancini, S. Mazevet
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#%% description =
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#%% Gold, 8 atom supercell, with PAW.
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#%% Test lotf_nitex, lotf_classic, lotf_version, lotf_nneigx.
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#%% These variables, concerning LOTF method, are taken into account only if the
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#%% enable_lotf="yes" is used in configuration.
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#%%<END TEST_INFO>
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