mirror of https://github.com/abinit/abinit.git
73 lines
2.5 KiB
Plaintext
73 lines
2.5 KiB
Plaintext
# Check of not tolerated value of tnons, and associated suggestions for correction.
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nband 16
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tolvrs 1.0e-10
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# Definition of the unit cell: inaccurate hcp
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rprim 1.0000000000E+00 -6.8780443909E-07 -1.5175935869E-37
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-5.0000059566E-01 8.6602505988E-01 -1.5175935869E-37
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6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
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acell 6.8737601012E+00 6.8737601012E+00 2.2206443012E+01
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chkprim 0
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chksymtnons 2
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tolsym 1.0e-3
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# Definition of the atom types
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ntypat 2
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znucl 49 7
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# Definition of the atoms
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natom 8
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typat 1 1 1 1 2 2 2 2
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xred 3.3282949320E-01 6.6617050680E-01 -1.8297391563E-04
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3.3282949320E-01 6.6617050680E-01 4.9981702608E-01
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6.6617050680E-01 3.3282949320E-01 2.4981702608E-01
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6.6617050680E-01 3.3282949320E-01 7.4981702608E-01
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3.3283751039E-01 6.6616248961E-01 1.8918297392E-01
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3.3283751039E-01 6.6616248961E-01 6.8918297392E-01
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6.6616248961E-01 3.3283751039E-01 4.3918297392E-01
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6.6616248961E-01 3.3283751039E-01 9.3918297392E-01
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# Definition of the k-point grid
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ngkpt 1 1 1
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kptopt 1
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nshiftk 1
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shiftk 0.0 0.0 0.0
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# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
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ecut 5.0 # Maximal kinetic energy cut-off, in Hartree
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# Definition of the SCF procedure
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nstep 1 # Maximal number of SCF cycles
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diemac 12.0
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ixc -208012 # TB09 .
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usekden 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/49in.3.hgh, PseudosHGH_pwteter/7n.5.hgh"
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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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#%% t192.abo , tolnlines = 18, tolabs = 8.0e-6, tolrel = 2.0e-7
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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 =
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#%% InN non-primitive cell, doubled wurtzite, rather inaccurate rprimd and xred.
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#%% Test automatic correction of rprimd, tnons and xred, as well as final
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#%% proposal of atomic positions that would given tolerated values of tnons
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#%% if chksymtnons is not set to zero.
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#%% WARNING XG20201109: the xred is presently too symmetric (with respect to symrel), so that it is fully
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#%% matching the FFT grid at the end. One should shift the xred by 0.01.
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#%% I tried this, but then the symmetrize_xred was unable to select the correcting proposal.
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#%% In order to debug, one should likely select a simpler case, with orthogonal rprim
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#%% So, at present there is no test of properly working chksymtnons 2 .
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#%% topics = crystal
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#%%<END TEST_INFO>
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