mirror of https://github.com/abinit/abinit.git
98 lines
3.1 KiB
Plaintext
98 lines
3.1 KiB
Plaintext
#################################################################
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# Automatic test for ABINIT: #
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# Test of constrained DFT in the PAW case, collinear #
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# BCC iron, ferromagnetic, GGA, PAW XG 2020 #
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#################################################################
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! At present, does not work when the charge is imposed ?!?
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ndtset 5
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! ndtset 3
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! Spin variables
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nsppol 2
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! First dataset is unconstrained calculation
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constraint_kind1 0 0
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spinat1 0 0 2.28 0 0 2.28 ! Unconstrained calculation, so this is only for the initialisation
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! Second dataset is constrained calculation for magnetic moment, symmetric
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constraint_kind2 1 1
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spinat2 0 0 2.28 0 0 2.28 ! By contrast, now this is for the constraint.
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! Third dataset is constrained calculation for magnetic moment, assymmetric
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constraint_kind3 1 1
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spinat3 0 0 2.25 0 0 2.30
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!At present, does not work when the charge is imposed ?!?
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! Fourth dataset is constrained calculation for charge, assymmetric
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constraint_kind4 10 10
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spinat4 0 0 2.28 0 0 2.28 ! No constraint on the magnetisation, so initialisation only
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chrgat4 1.68 1.80
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! Fifth dataset is constrained calculation for charge and magnetic moment, assymmetric
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constraint_kind5 11 11
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spinat5 0 0 2.25 0 0 2.30
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chrgat5 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 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 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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magcon_lambda 0.2
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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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nstep3 24 # For portability reasons
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nstep5 48 # For portability reasons
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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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#%% t02.abo, tolnlines = 30, tolabs = 2.0e+03, tolrel = 1.1 , 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, ferromagnetic, GGA, PAW.
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#%% Test constrained DFT in the PAW + collinear spin case.
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#%% In dataset 1, unconstrained calculation, the atomic spin on atom 1 and 2 is 2.291834
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#%% In dataset 2, symmetric constrained calculation, the atomic spin on atoms 1 and 2 is 2.280003
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#%% with very minor deviation from the target 2.28
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#%% In dataset 2, unsymmetric constrained calculation, the atomic spin on atoms 1 and 2 are 2.250002 and 2.299998
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#%% with very minor deviations from the targets 2.28 and 2.30
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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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