mirror of https://github.com/abinit/abinit.git
76 lines
2.2 KiB
Plaintext
76 lines
2.2 KiB
Plaintext
#################################################################
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# Automatic test for ABINIT: #
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# Test of constrained DFT in the PAW case, non-collinear #
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# BCC iron, ferromagnetic, GGA, PAW XG 2020 #
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#################################################################
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! At present, only test the collinear case, still with nspinor 2 .
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! This is to keep the number of k points sufficiently low ...
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ndtset 1
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! Spin variables
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nspinor 2 nspden 4 nsppol 1
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pawspnorb 0 ! Suppress the spin-orbit coupling, in order to reproduce exactly the collinear results when the constraints are collinear.
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! Third dataset is constrained calculation for magnetic moment, assymmetric
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constraint_kind 1 1
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spinat 0 0 2.25 0 0 2.30
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magcon_lambda 0.05
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! Constrained calculation for non-collinear magnetic moment direction, assymmetric
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! constraint_kind 2 2
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! spinat5 0.5 0 2.25 0 0 2.30
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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 1 natom 2 typat 2*1
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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 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 4
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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 42
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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 7 ! 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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pp_dirpath "$ABI_PSPDIR"
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pseudos "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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#%% t03.abo, tolnlines = 2, tolabs = 1.1e-06, tolrel = 1.1e-04
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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, ferromagnetic, GGA, PAW.
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#%% Test constrained DFT in the PAW + non-collinear spin case (still collinear constraint, to start with).
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#%% At present the test does not work with the constraints on the charge.
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#%% topics = PAW, ConstrainedDFT
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#%%<END TEST_INFO>
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