mirror of https://github.com/abinit/abinit.git
132 lines
4.8 KiB
Plaintext
132 lines
4.8 KiB
Plaintext
# Crystalline PbFCl : computation of the total energy, then one perturbation with q 1/2 1/2 1/2
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# then one perturbation with q 0.1 0.1 0.2 (the mirror symmetry is kept)
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# Commpare with the case without symmetry
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ndtset 7 jdtset 1 2 3 4 12 13 14
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rfatpol 3 3 # Treat displacements of atom three
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rfdir 0 0 1 # Do third direction (symmetry will be used)
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tolvrs1 1.0d-12 # SCF stopping criterion (modify default)
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prtden1 1
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getwfk2 1 # Take existing wavefunction from dataset 1
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getden2 1 # Take existing density from dataset 1
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iscf2 -2 # non-SCF computation at k+q
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tolwfr2 1.0d-17 # non-SCF stopping criterion (modify default)
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nqpt2 1 # One qpt for each dataset (only 0 or 1 allowed)
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qpt2 5.00000000E-01 5.00000000E-01 5.00000000E-01
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nqpt3 1
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qpt3 5.00000000E-01 5.00000000E-01 5.00000000E-01
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getwfk3 1 # Use k wave functions from dataset 1
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getwfq3 2 # Use k+q wave function from dataset 2
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rfphon3 1 # Do phonon response
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tolvrs3 1.0d-8 # This default is active for sets 3-10
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nqpt4 1
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qpt4 5.00000000E-01 5.00000000E-01 5.00000000E-01
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getwfk4 1 # Use k wave functions from dataset 1
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getwfq4 2 # Use k+q wave function from dataset 2
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rfphon4 1 # Do phonon response
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tolvrs4 1.0d-8 # This default is active for sets 3-10
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nsym4 1 # Suppress the symmetries
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getwfk12 1 # Take existing wavefunction from dataset 1
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getden12 1 # Take existing density from dataset 1
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iscf12 -2 # non-SCF computation at k+q
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tolwfr12 1.0d-17 # non-SCF stopping criterion (modify default)
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nqpt12 1 # One qpt for each dataset (only 0 or 1 allowed)
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qpt12 1.00000000E-01 1.00000000E-01 2.00000000E-01
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nqpt13 1
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qpt13 1.00000000E-01 1.00000000E-01 2.00000000E-01
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getwfk13 1 # Use k wave functions from dataset 1
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getwfq13 12 # Use k+q wave function from dataset 2
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rfphon13 1 # Do phonon response
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tolvrs13 1.0d-8 # This default is active for sets 3-10
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nqpt14 1
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qpt14 1.00000000E-01 1.00000000E-01 2.00000000E-01
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getwfk14 1 # Use k wave functions from dataset 1
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getwfq14 12 # Use k+q wave function from dataset 2
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rfphon14 1 # Do phonon response
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tolvrs14 1.0d-8 # This default is active for sets 3-10
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nsym14 1 # Suppress the symmetries
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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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#######################################################################
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#Common input variables
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#Definition of the unit cell
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#acell 7.5985355706E+00 7.5985355706E+00 1.3397443718E+01
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acell 7 7 12
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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#Definition of the atom types
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ntypat 3
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znucl 9 17 82
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#Definition of the atoms
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natom 6
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typat 1 1 2 2 3 3
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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0.0000000000E+00 5.0000000000E-01 6.4636449169E-01
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5.0000000000E-01 0.0000000000E+00 -6.4636449169E-01
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0.0000000000E+00 5.0000000000E-01 2.0872733663E-01
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5.0000000000E-01 0.0000000000E+00 -2.0872733663E-01
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#Gives the number of band, explicitely (do not take the default)
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nband 18
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#Exchange-correlation functional
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ixc 1 # LDA Teter Pade parametrization
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#Definition of the planewave basis set
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ecut 20.0 # Maximal kinetic energy cut-off, in Hartree
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#Definition of the k-point grid
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kptopt 0
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ngkpt 1 1 1
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nshiftk 1 # Use one copy of grid only (default)
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shiftk 0 0 0
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nstep 100 # Maximal number of SCF cycles
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diemac 6.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/9f.pspnc, PseudosTM_pwteter/17cl.pspnc, PseudosHGH_pwteter/82pb.4.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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#%% t21.abo, tolnlines = 2, tolabs = 1.100e-02, tolrel = 3.000e-04, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC, DFPT
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#%% description =
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#%% PbFCl in the matlockite structure P4/nmm. 6 atoms per cell.
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#%% Compute a set of matrix elements of the dynamical matrix,
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#%% for q wavevector 0.5 0.5 0.5 .
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#%% In this test case, the symmetry operations have an important
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#%% non-symmorphic character. There was a bug in the treatment
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#%% of this material, prior to v5.2.4 .
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#%%<END TEST_INFO>
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