mirror of https://github.com/abinit/abinit.git
130 lines
4.3 KiB
Plaintext
130 lines
4.3 KiB
Plaintext
########################################################
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# Crystalline EuO - non-spin polarized (withouth 4f)
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# Computation of phonon at Gamma
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# Computation of dielectric tensor
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# Computation of effective charges
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########################################################
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ndtset 4
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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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prtwf1 1 # WF printed
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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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tolwfr2 1.0d-15 # SCF stopping criterion (modify default)
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prtwf2 1 # WF printed
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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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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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# For converged calculation, comment the following line ...
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nstep3 6
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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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getwfk4 1 # Use GS wave functions from dataset 1
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getddk4 2 # Use GS wave functions from dataset 1
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kptopt4 2 # Use time-reversal symmetry for k-points
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# For converged calculation, comment the following line ...
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nstep4 6
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#Defaults for all datasets)
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rfphon 1 # Do phonon response
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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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prtwf 0 # No WF printed
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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 13
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#Definition of the planewave basis set
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ecut 10
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#Definition of the k-point grid
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# ngkpt 6 6 6
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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 # This Value allows to recover an excellent acoustic sum rule
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pawecutdg 40
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Eu_GGA_20e_8p_xc0.pawps, O_GGA-rc12_xc0.paw"
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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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#%% t43.abo, tolnlines= 26, tolabs= 1.1e+1, tolrel= 0.01852, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = PAW, DFPT
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#%% description =
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#%% EuO rock salt structure.
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#%% 20-electron PAW pseudo (4f in the core, but 4d10 as semi-core : 4d10 5s2 5p6 (5d0) 6s2 )
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#%% Test of computation of dielectric tensor, Born effective charges, dynamical matrix.
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#%% To keep the CPU time to a reasonable level, the responses are computed
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#%% with minimal parameters (nstep and the kpoint grid are too small,
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#%% ecut might be increased, and also pawecutdg).
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#%% Note: Charge neutrality is not achieved with the present dataset for Born Effective Charges,
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#%% but can be easily reached by increasing some parameters; for instance:
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#%% (ngkpt 6 6 6, ecut 40. pawecutdg 40.) gives Z(Eu)=2.5085, Z(O)=-2.4982
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#%% topics = DFPT
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#%%<END TEST_INFO>
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