mirror of https://github.com/abinit/abinit.git
135 lines
4.2 KiB
Plaintext
135 lines
4.2 KiB
Plaintext
#MgO in NaCl structure : compute the response at a non-gamma q point,
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#using pseudopotentials with non-linear XC core correction
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#This file was provided by P.Tepesch
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#The ecut is much too small, of course...
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#For dataset 5 , a non-type-ordered set of atoms is used.
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ndtset 5
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#DATASET 1 : SC run with 2 kpoints (MP 222)
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prtden1 1
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nqpt1 0
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kptopt1 1
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nkpt1 2
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tolwfr1 1.0d-22
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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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getden2 1
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tolwfr2 1.0d-22
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#DATASET 3
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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 0.5d0 0.5d0 0.5d0
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tolwfr3 1.0d-22
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#DATASET 4
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diemac4 2.0
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diemix4 0.9
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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 0.5d0 0.5d0 0.5d0
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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-10
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#DATASET 5
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diemac5 2.0
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diemix5 0.9
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getwfk5 2
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getwfq5 3
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nqpt5 1
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prtvol5 10
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qpt5 0.5d0 0.5d0 0.5d0
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rfatpol5 1 1 # Only one perturbation
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rfdir5 1 1 1
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rfphon5 1
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tolwfr5 1.0d-10
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# The atom types and positions are exchanged : the ordering
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# is different, but the physical situation is the same.
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typat5 2 1
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xred5 3*0.50d0 3*0.0d0
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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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kptopt 3
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nkpt 32
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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acell 3*7.814807105064
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amu 24.3 16.0
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ecut 4.50
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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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typat 1 2
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znucl 12 8
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/12mg.pspnc, PseudosTM_pwteter/8o.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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#%% t38.abo, tolnlines = 12, tolabs = 6.000e-08, tolrel = 1.001e+00, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% keywords = NC, DFPT
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#%% authors = Unknown
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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 WITH a non-linear core correction.
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#%% Compute the dynamical matrix at q(0.5 0.5 0.5) .
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#%% Also test the non-type-ordering of atoms.
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#%%<END TEST_INFO>
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