mirror of https://github.com/abinit/abinit.git
176 lines
3.3 KiB
Plaintext
176 lines
3.3 KiB
Plaintext
# Test the identification of Bravais lattices
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# by the symmetry finder
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ndtset 26
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#Triclinic
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acell1 7.0 8.0 9.0
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angdeg1 85 90 95
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#Primitive monoclinic
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acell2 7.0 8.0 9.0
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angdeg2 90 85 90
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#Primitive orthorhombic
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acell3 7.0 8.0 9.0
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rprim3 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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acell4 7.0 8.0 9.0
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angdeg4 90 90 90
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#Primitive tetragonal
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acell5 7.0 7.0 9.0
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rprim5 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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acell6 7.0 7.0 9.0
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angdeg6 90 90 90
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#Rhombohedral (see additional rhombohedral later)
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acell7 7.0 7.0 7.0
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angdeg7 85 85 85
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#Hexagonal
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acell8 7.0 7.0 9.0
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angdeg8 90 90 120
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#Primitive cubic
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acell9 7.0 7.0 7.0
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rprim9 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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acell10 7.0 7.0 7.0
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angdeg10 90 90 90
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#Centered Monoclinic
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acell11 7.0 7.0 9.0
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angdeg11 80 80 95
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acell12 1.0 1.0 1.0
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rprim12 7.0 0.0 0.0
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3.5 8.0 0.0
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1.0 0.0 9.0
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acell13 1.0 1.0 1.0
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rprim13 3.5 4.0 0.0
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0.0 8.0 0.0
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1.0 0.0 9.0
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acell14 1.0 1.0 1.0
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rprim14 3.5 4.0 0.0
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0.0 8.0 0.0
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1.0 16.0 9.0
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acell15 9.0 7.0 7.0
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angdeg15 95 80 80
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#One-Face-centered orthorhombic
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acell16 1.0 1.0 1.0
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rprim16 4.0 3.0 0.0
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0.0 6.0 0.0
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0.0 0.0 8.0
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acell17 1.0 1.0 1.0
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rprim17 4.0 -3.0 0.0
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4.0 3.0 0.0
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0.0 0.0 8.0
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acell18 1.0 1.0 1.0
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rprim18 4.0 -3.0 0.0
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4.0 3.0 0.0
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-8.0 0.0 8.0 #Should be equivalent to case 17
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ngfft18 10 10 20 #but the FFT grid cannot be equivalent
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#Body-centered orthorhombic
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acell19 1.0 1.0 1.0
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rprim19 -2.0 3.0 4.0
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2.0 -3.0 4.0
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2.0 3.0 -4.0
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#Face-centered orthorhombic
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acell20 1.0 1.0 1.0
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rprim20 0.0 3.0 4.0
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2.0 0.0 4.0
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2.0 3.0 0.0
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#Face-centered tetragonal
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acell21 1.0 1.0 1.0
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rprim21 4.0 0.0 0.0
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2.0 2.0 -4.0
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2.0 2.0 4.0
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#Body-centered cubic
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acell22 8.0 8.0 8.0
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rprim22 -0.5 0.5 0.5
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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#Face-centered cubic
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acell23 8.0 8.0 8.0
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rprim23 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Rhombohedral (additional cases : the change of angle will lead to different smallest vectors !)
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acell24 7.0 7.0 7.0
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angdeg24 110 110 110
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acell25 7.0 7.0 7.0
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angdeg25 118 118 118
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acell26 7.0 7.0 7.0
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angdeg26 95 95 95
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# As of 6.4.2, these induce a segmentation fault ! However, not in the Bravais lattice / symmetry part of ABINIT.
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acell27 7.0 7.0 7.0
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angdeg27 30 30 30
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acell28 7.0 7.0 7.0
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angdeg28 10 10 10
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#Common data (completely silly)
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ecut 3.0
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intxc 1
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kptopt 0
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kpt 3*0.0
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natom 1
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nband 1
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nkpt 1
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nsym 0
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nstep 1
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ntypat 1
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toldff 1.d-8
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typat 1
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xred 0.0 0.0 0.0
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wtk 1.0d0
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znucl 12.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/12mg.pspnc"
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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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#%% t52.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords =
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#%% authors = Unknown
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#%% description =
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#%% Test the symmetry finder for all the Bravais lattices,
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#%% with different input formats (rprim or angdeg), and for
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#%% non-conventional choices of axes as well.
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#%% Uses only one atom, placed at (0 0 0)
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#%%<END TEST_INFO>
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