mirror of https://github.com/abinit/abinit.git
177 lines
6.6 KiB
Plaintext
177 lines
6.6 KiB
Plaintext
#test MgO in NaCl structure with GaAS symmetry
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ndtset 6
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#DATASET 1 : SC run with 2 kpoints
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prtden1 1
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nqpt1 0
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nkpt1 2
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kpt1
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0.250000000000000 0.250000000000000 0.250000000000000
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0.500000000000000 0.500000000000000 0.250000000000000
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kptnrm1 1
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wtk1
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0.250000000000000 0.750000000000000
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istwfk1 1 1
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#DATASET 2 : NSC run with 32 kpoints, without q-wavevector shift
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iscf2 -2
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nqpt2 0
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getwfk2 1
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getden2 1
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istwfk2 32*1
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#DATASET 3 : NSC run with 32 kpoints, with q-wavevector shift 0.25 0.5 0.498
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getden3 1
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getwfk3 2
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iscf3 -2
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nqpt3 1
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qpt3 0.25d0 0.5d0 0.498d0
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istwfk3 32*1
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#DATASET 4 : Phonons at 0.25 0.5 0.498
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diemix4 0.9
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diemac4 2.0
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getwfk4 2
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getwfq4 3
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nqpt4 1
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prtvol4 10
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qpt4 0.25d0 0.5d0 0.498d0
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rfatpol4 1 2
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rfdir4 1 1 1
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rfphon4 1
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tolwfr4 1.0d-8
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istwfk4 32*1
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#DATASET 5 : NSC run with 32 kpoints, with q-wavevector shift 0.25 0.5 0.5
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getden5 1
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getwfq5 3
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iscf5 -2
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nqpt5 1
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qpt5 0.25d0 0.5d0 0.50d0
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istwfk5 32*1
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#DATASET 6 : Phonons at 0.25 0.5 0.5
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diemix6 0.9
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diemac6 2.0
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getwfk6 2
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getwfq6 5
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nqpt6 1
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prtvol6 10
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qpt6 0.25d0 0.5d0 0.50d0
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rfatpol6 1 2
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rfdir6 1 1 1
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rfphon6 1
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tolwfr6 1.0d-8
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istwfk6 32*1
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#Common data
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# fftalg 102
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istwfk 32*1
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kptopt 0
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nkpt 32
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kpt
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0.250000000000000 0.250000000000000 0.250000000000000
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-0.250000000000000 -0.250000000000000 -0.250000000000000
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0.250000000000000 0.000000000000000E+000 0.000000000000000E+000
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-0.250000000000000 0.000000000000000E+000 0.000000000000000E+000
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0.000000000000000E+000 0.250000000000000 0.000000000000000E+000
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0.000000000000000E+000 -0.250000000000000 0.000000000000000E+000
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0.000000000000000E+000 0.000000000000000E+000 0.250000000000000
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0.000000000000000E+000 0.000000000000000E+000 -0.250000000000000
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0.250000000000000 0.250000000000000 -0.250000000000000
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-0.250000000000000 -0.250000000000000 0.250000000000000
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0.250000000000000 0.500000000000000 0.000000000000000E+000
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-0.250000000000000 -0.500000000000000 0.000000000000000E+000
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0.500000000000000 0.250000000000000 0.000000000000000E+000
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-0.500000000000000 -0.250000000000000 0.000000000000000E+000
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0.500000000000000 0.500000000000000 0.250000000000000
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-0.500000000000000 -0.500000000000000 -0.250000000000000
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0.250000000000000 -0.250000000000000 0.250000000000000
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-0.250000000000000 0.250000000000000 -0.250000000000000
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0.250000000000000 0.000000000000000E+000 0.500000000000000
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-0.250000000000000 0.000000000000000E+000 -0.500000000000000
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0.500000000000000 0.250000000000000 0.500000000000000
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-0.500000000000000 -0.250000000000000 -0.500000000000000
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0.500000000000000 0.000000000000000E+000 0.250000000000000
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-0.500000000000000 0.000000000000000E+000 -0.250000000000000
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-0.250000000000000 0.250000000000000 0.250000000000000
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0.250000000000000 -0.250000000000000 -0.250000000000000
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0.250000000000000 0.500000000000000 0.500000000000000
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-0.250000000000000 -0.500000000000000 -0.500000000000000
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0.000000000000000E+000 0.250000000000000 0.500000000000000
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0.000000000000000E+000 -0.250000000000000 -0.500000000000000
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0.000000000000000E+000 0.500000000000000 0.250000000000000
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0.000000000000000E+000 -0.500000000000000 -0.250000000000000
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wtk 32*0.03125
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acell 3*7.74276343
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amu 24.3 16.0
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ecut 2.00
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getden 0
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nloc_alg 3
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natom 2
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nband 4 nbdbuf 0
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nstep 40
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ntypat 2
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occopt 1
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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xred 3*0.00d0 3*0.5d0
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nsym 48
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 1 0 -1 0 0 -1
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 0 0 -1 0 1 -1 1 0 -1
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0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0
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0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -1
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0 -1 0 -1 0 0 0 0 -1 1 0 -1 1 0 0 1 -1 0
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0 1 0 0 1 -1 -1 1 0 -1 0 1 0 -1 1 0 0 1
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-1 0 0 0 0 -1 0 -1 0 1 0 0 1 -1 0 1 0 -1
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0 1 -1 -1 1 0 0 1 0 0 -1 1 0 0 1 -1 0 1
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0 0 -1 0 -1 0 -1 0 0 1 -1 0 1 0 -1 1 0 0
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-1 1 0 0 1 0 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 1 0 -1 1 -1 0
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0 1 -1 0 1 0 -1 1 0 0 -1 1 -1 0 1 0 0 1
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0 0 -1 -1 0 0 0 -1 0 1 -1 0 1 0 0 1 0 -1
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-1 1 0 0 1 -1 0 1 0 0 0 1 0 -1 1 -1 0 1
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0 -1 0 0 0 -1 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 1 0 -1 1 0 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0
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0 -1 0 0 -1 1 1 -1 0 1 0 -1 0 1 -1 0 0 -1
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1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
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0 0 1 0 1 0 1 0 0 -1 1 0 -1 0 1 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1
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tnons 144*0.0
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tolwfr 1.0d-22
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typat 1 2
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znucl 12 8
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/12mg.2.hgh, PseudosHGH_pwteter/8o.6.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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#%% t37.abo, tolnlines = 2, tolabs = 1.010e-03, tolrel = 4.000e-04, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 32
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#%% [extra_info]
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#%% keywords = NC, DFPT
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#%% authors = P. Tepesch
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#%% description =
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#%% MgO FCC crystal, with very low cut-off, and 32 k points.
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#%% Pseudopotentials WITHOUT a non-linear core correction.
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#%% Compute the dynamical matrices at q(0.25 0.5 0.498) and q(0.25 0.5 0.5).
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#%% The results should be very close to each other, but were not in pre v2.1
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#%% versions, because the symmetry was not treated correctly for the
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#%% highest-symmetry q vector q(0.25 0.5 0.5) (test case found by PTepesch).
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#%%<END TEST_INFO>
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