mirror of https://github.com/abinit/abinit.git
92 lines
2.7 KiB
Plaintext
92 lines
2.7 KiB
Plaintext
# Hydrogen systems for tests of symmetry recognition in the non-collinear case. Constrained DFT calculations
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ndtset 6
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udtset 3 2
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#Definition of the atomic spheres
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ratsph 1.0
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ratsm 0.05
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constraint_kind 1
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magcon_lambda 2
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prtvol 2
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#Dataset 1. First system, a chain of H atoms along 1 0 0, with spins pointing in different directions. Tetragonal cell.
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natom1? 2
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typat1? 2*1
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nband1? 4
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tsmear1? 0.01
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occopt1? 7
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acell1? 10 6 6
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xred1? 0 0 0 0.5 0 0
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spinat11 0.01 0.01 0.08 0.01 -0.01 0.08 # The spin system is invariant with respect to a gliding plane symmetry
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# For this system, there are some symmetry operations that goes unnoticed because the
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# coherency with spin-orbit coupling is enforced even if it is not present.
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spinat12 0.01 0.01 0.08 -0.01 0.01 -0.08 # Inversion of the spin on the second atom with respect to the case 11
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tolvrs11 1.0d-10 # For portability of the test
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#Dataset 2. Second system, a chain of H atoms along 1 1 1, with spins pointing in different directions. Rhombohedral cell.
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natom2? 3
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typat2? 3*1
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nband2? 6
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acell2? 3*6
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rprim2? 0 1 1
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1 0 1
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1 1 0
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xred2? 0 0 0 1/3 1/3 1/3 2/3 2/3 2/3
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spinat21 0.08 0 0 0 0.08 0 0 0 0.08 # The spin obeys a trigonal screw symmetry
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spinat22 0 0 0 0.04 0.04 0.04 -0.04 -0.04 -0.04
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#Dataset 3. Third system, a square of H atoms, in a BCT cell.
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natom3? 4
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typat3? 4*1
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nband3? 8
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scalecart3? 4 4 8
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rprim3? 0 1 1
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1 0 1
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1 1 0
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xcart3? 1.0 0 0 0 1.0 0 -1.0 0 0 0 -1.0 0
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spinat31 0.04 0 0 0 -0.04 0 -0.04 0 0 0 0.04 0
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spinat32 0.04 0 0.02 0 -0.04 0.02 -0.04 0 0.02 0 0.04 0.02
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#Atom types
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ntypat 1
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znucl 1.0
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so_psp 0
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# Non-collinear case
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nspden 4 nspinor 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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#Computational parameters
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tolvrs 1.0d-8
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nstep 60
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ecut 5
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kptopt 0
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nkpt 1
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kpt 0.0 0.0 0.0
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tsmear 0.01
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occopt 7
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/1h.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_gnu_13.2_serial
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#%% [files]
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#%% files_to_test =
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#%% t97.abo, tolnlines = 220, tolabs = 4.0e+4, tolrel = 1.1, fld_options = -ridiculous
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% references =
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#%% keywords =
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#%% description = Hydrogen systems for tests of symmetry recognition in the non-collinear case. Constrained DFT calculations for the magnetization.
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#%% At present DS21, 31 and 32 do not work as expected. Hence the huge tolerance.
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#%%<END TEST_INFO>
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