mirror of https://github.com/abinit/abinit.git
111 lines
2.4 KiB
Plaintext
111 lines
2.4 KiB
Plaintext
# Dynamic quadrupoles calculation for AlAs
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# Tutorial based on tests/v9/Input/t145.abi made by M. Royo
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ndtset 5
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#Set 1 : ground state self-consistency
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#*************************************
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getwfk1 0
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kptopt1 1
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nqpt1 0
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tolvrs1 1.0d-10
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#Set 2: Response function calculation of d/dk wave function
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#**********************************************************
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iscf2 -3
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rfelfd2 2
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tolwfr2 1.0d-22
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rfdir2 1 1 1
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#Set 3: Response function calculation of d2/dkdk wave function
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#*************************************************************
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getddk3 2
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iscf3 -3
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rf2_dkdk3 3
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tolwfr3 1.0d-22
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#Set 4 : Response function calculation of Q=0 phonons and electric field
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#***********************************************************************
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getddk4 2
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rfelfd4 3
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rfphon4 1
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rfatpol4 1 2
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rfdir4 1 1 1
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tolvrs4 1.0d-10
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prepalw4 2
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#Set 5 : Dynamic Quadrupoles calculation
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#***************************************
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optdriver5 10
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get1wf5 4
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get1den5 4
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getddk5 2
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getdkdk5 3
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lw_qdrpl5 1
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#######################################################################
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#Common input variables
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getwfk 1
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useylm 1
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kptopt 2
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#Definition of the unit cell
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acell 3*10.61
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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 13 33
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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
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0.0 0.0 0.0
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0.25 0.25 0.25
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#Gives the number of bands
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nband 4
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#Definition of the planewave basis set
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ecut 5.0 # Maximal kinetic energy cut-off, in Hartree
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#Definition of the k-point grid
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ngkpt 6 6 6
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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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#Definition of the SCF procedure
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nstep 100
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diemac 9.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.981214.fhi, As.fhi"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
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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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#%% tquad_1.abo, tolnlines= 12, tolabs= 3.e-04, tolrel= 5.00e-04, fld_options= -easy
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = S. Ponce
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#%% keywords = DFPT, LONGWAVE
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#%% description = Dynamic Quadrupoles Calculation for AlAs
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#%% topics = longwave
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#%%<END TEST_INFO>
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