mirror of https://github.com/abinit/abinit.git
71 lines
1.7 KiB
Plaintext
71 lines
1.7 KiB
Plaintext
#################################################################
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# Automatic test for ABINIT: #
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# Test of constrained DFT in the PAW case, non-spin polarized#
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# BCC iron, nonmagnetic GGA, PAW XG 2020 #
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#################################################################
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ndtset 3
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# Spin variables
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nsppol 1
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# Constrained calculation for charge, assymmetric
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constraint_kind1 0 0
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constraint_kind2 0 10
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constraint_kind3 10 10
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magcon_lambda 0.5
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chrgat 1.68 1.80
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#########################
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# Common input parameters
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# Unit cell
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acell 3*5.42
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ntypat 2 natom 2 typat 1 2
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chksymtnons 3 # The default value for chksymtnons (which is 1) is not admitted in case of cDFT calculations.
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znucl 2*26
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xred 0 0 0
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0.5 0.5 0.5
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chkprim 0
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# K-points and occupations
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kptopt 1
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ngkpt 4 4 4 ! 6 6 6 is more realistic
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nshiftk 1
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shiftk 1/2 1/2 1/2
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occopt 7
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tsmear 0.008
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nband 24
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# Definition of the spheres
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ratsph 2*2.1
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ratsm 0.05
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# Convergence parameters
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iscf 7
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ecut 10 ! 12 is more realistic
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pawecutdg 30.
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tolvrs 1.d-9
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nstep 50
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nstep2 25 # For portability reasons
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pp_dirpath "$ABI_PSPDIR"
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pseudos "26fe.paw, 26fe.paw"
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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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#%% t01.abo, tolnlines = 18, tolabs = 80.0, tolrel = 0.4, fld_options= -ridiculous;
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#%% [paral_info]
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#%% max_nprocs = 28
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords = PAW, ConstrainedDFT
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#%% description =
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#%% BCC iron, nonmagnetic, GGA, PAW.
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#%% Test constrained DFT in non magnetic case.
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#%% topics = PAW, ConstrainedDFT
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#%%<END TEST_INFO>
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