mirror of https://github.com/abinit/abinit.git
131 lines
4.0 KiB
Plaintext
131 lines
4.0 KiB
Plaintext
########################################################
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# Crystalline EuO
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# Computation of phonon at Gamma
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# Computation of dielectric tensor
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########################################################
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ndtset 4
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# ngfft 120 120 120
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ixc 7
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#Set 1 : ground state self-consistency
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rfphon1 0 # Cancel default
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getwfk1 0 # Cancel default
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nqpt1 0 # Cancel default
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kptopt1 1 # Automatic generation of k points with symmetries
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tolvrs1 1.0d-15 # SCF stopping criterion (modify default)
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#Set 2 : Response function calculation of d/dk wave function
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rfphon2 0 # Cancel default
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rfelfd2 2 # Calculate d/dk wave function only
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kptopt2 2 # Use time-reversal symmetry for k-points
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iscf2 -3 # Need this non-self-consistent option for d/dk
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#Set 3: Response function calculation to electric field
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rfphon3 0 # Cancel default
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rfelfd3 3 # Response to electric field only
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rfdir3 1 1 1 # Do all directions (symmetry will be used)
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getwfk3 1 # Use GS wave functions from dataset 1
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getddk3 2 # Use DDK wave functions from dataset 2
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kptopt3 2 # Use time-reversal symmetry for k-points
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#Set 4 : Response function calculation of Q=0 phonons
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rfphon4 1 # Do phonon response
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rfatpol4 1 2 # Treat displacements of all atoms
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rfdir4 1 1 1 # Do all directions (symmetry will be used)
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getwfk4 1 # Use GS wave functions from dataset 1
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kptopt4 2 # Use time-reversal symmetry for k-points
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#Defaults for all datasets)
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rfphon 1 # Do phonon response
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rfatpol 1 2 # Treat displacements of all atoms
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rfdir 1 1 1 # Do all directions (symmetry will be used)
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getwfk 1 # Use GS wave functions from dataset 1
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kptopt 3 # Need full k-point set for finite-Q response
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#Incomplete set of symmetry-inequivalent qpt chosen to be commensurate
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# with kpt mesh so that only one set of GS wave functions is needed.
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nqpt 1
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qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
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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 3*9.80
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Definition of the atom types
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ntypat 2
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znucl 63 8
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#Definition of the atoms
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natom 2
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typat 1 2
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xred 0.0 0.0 0.0
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0.5 0.5 0.5
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#Number of band
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nband 20
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#Definition of the planewave basis set
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ecut 30
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#Definition of the k-point grid
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.0 0.0 0.5
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0.0 0.5 0.0
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0.5 0.0 0.0
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0.5 0.5 0.5
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#Definition of the SCF procedure
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nstep 25
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diemac 9.0
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tolvrs 1.0d-8
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#PAW parameters
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pawecutdg 120
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#DFT+U
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usepawu 1
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lpawu 3 -1
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upawu 7.5 0.0 eV
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jpawu 0.6 0.0 eV
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#Magnetism
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nsppol 2
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spinat 0 0 7
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0 0 0
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occopt 7
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tsmear 0.001
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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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#%% t44.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% psp_files = Eu_GGA_27e_10p.pawps, O_GGA-rc12_xc0.paw
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors =
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#%% keywords = PAW
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#%% description =
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#%% EuO rock salt structure. Ferromagnetic insulator. PAW+U+DFPT.
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#%% 27-electron PAW pseudo (4f and 4d are explicitly treated as semi-core : 4d10 4f7 5s2 5p6 (5d0) 6s2 )
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#%% THIS TEST IS NOT ACTIVATED, AS IT IS TOO MUCH TIME-CONSUMING.
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#%% The results for the Born effective charge, and for the phonon frequencies do not fulfill the
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#%% charge neutrality sum rule and the acoustic sum rule.
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#%% When debugged, the computation of dielectric tensor and Born effective charges might be kept and activated.
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#%% topics = DFT+U, DFPT
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#%%<END TEST_INFO>
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