mirror of https://github.com/abinit/abinit.git
78 lines
1.6 KiB
Plaintext
78 lines
1.6 KiB
Plaintext
# Test geometry optimization of diamond and graphene, starting from distorted structures, and post identification of the symmetric structure.
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# Low ecut.
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ndtset 4
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udtset 2 2
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# Diamond lattice
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acell1? 3*6.70
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rprim1? 0 .5 .5 .5 0 .5 .5 .5 0
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ngkpt1? 2 2 2
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# Distorted diamond, C2/m with inversion located at the origin
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xred11
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0.0000000000E+00 5.0000000000E-03 -5.0000000000E-03
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2.5000000000E-01 2.4500000000E-01 2.5500000000E-01
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# Distorted diamond, C2/m with first atom located at the origin
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xred12
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3*0.0d0
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2.5000000000E-01 2.4500000000E-01 2.5500000000E-01
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chksymtnons12 0
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# Distorted graphene
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acell2? 2*4.6487 6
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rprim2? 1.0 0 0 -0.5 sqrt(0.75) 0 0.0 0.0 1.0
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ngkpt2? 2 2 1
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# Distorted graphene, C2/m with inversion located at the origin
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xred21
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2/3 1/3 0.01
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1/3 2/3 -0.01
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# Distorted graphene
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xred22
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0.66 0.33 0.00
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0.33 0.66 0.00
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chksymtnons22 0
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# Common data
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natom 2
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typat 1 1
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ntypat 1
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znucl 6
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ecut 20
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tolrff 0.01
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tolmxf 1.d-6
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nshiftk 1
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shiftk 0.0 0.0 0.0
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ionmov 2
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ntime 20
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/6c.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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#%% t189.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords =
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#%% description =
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#%% Test the post identification of more symmetric structures obtained after geometry optimization
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#%% Consider diamond and graphene, with low ecut and number of k points.
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#%%<END TEST_INFO>
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