mirror of https://github.com/abinit/abinit.git
55 lines
1.9 KiB
Plaintext
55 lines
1.9 KiB
Plaintext
! Test case for PbTiO3, derived from fixed_ebar.out file sent by JHong
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# ndtset 2
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acell 7.2127444081E+00 7.2127444081E+00 8.0288669253E+00 Bohr
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berryopt 6
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diemac 6.00000000E+00
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dilatmx 1.10000000E+00
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ecut 1.50000000E+01 Hartree
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ecutsm 5.00000000E-01 Hartree
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ddamp 1.00000000E-01
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# berrysav 1
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dfield 0.00000000E+00 0.00000000E+00 0.24
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efield 0.00 0.00 9.255041271E-04
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ionmov 2
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natom 5
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nband 22
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ngkpt 2 2 2
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nstep 12
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ntime 2
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ntypat 3
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optcell 2
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# strfact 10
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toldff 5.0e-6
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tolmxf 5.0e-5
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typat 1 2 3 3 3
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xred 0.0000000000E+00 0.0000000000E+00 8.9204293250E-02
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5.0000000000E-01 5.0000000000E-01 5.4725588214E-01
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5.0000000000E-01 5.0000000000E-01 -4.3799385589E-02
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5.0000000000E-01 0.0000000000E+00 4.5366960510E-01
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0.0000000000E+00 5.0000000000E-01 4.5366960510E-01
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znucl 82.00000 22.00000 8.00000
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pp_dirpath "$ABI_PSPDIR"
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pseudos "82pb.960808c_mod, 22ti.psp_mod, 8o.psp_mod"
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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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#%% tsv6_124.abo, tolnlines= 1, tolabs= 6.000e-02, tolrel= 2.000e-02, 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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#%% keywords =
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#%% description =
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#%% PbTiO3 in the tetragonal geometry.
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#%% Test berryopt=6 (finite electric displacement field calculation,
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#%% relaxing cell perameters, e.g. optcell=2)
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#%% (XG120616 : tranferred to tests/seq)
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#%%<END TEST_INFO>
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