mirror of https://github.com/abinit/abinit.git
139 lines
3.6 KiB
Plaintext
139 lines
3.6 KiB
Plaintext
# Linear response function and dynamic quadrupoles calculation for GaP
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# (M. Royo, 7.11.2019)
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ndtset 12
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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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tolvrs1 1.0d-18
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nqpt1 0
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rfphon1 0
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#Set 2: Response function calculation of d/dk wave function
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#**********************************************************
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kptopt2 2
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iscf2 -3
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rfelfd2 2
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tolwfr2 1.0d-20
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rfphon2 0
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#Set 3: Response function calculation of d2/dkdk wave function
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#*************************************************************
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kptopt3 2
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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-20
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rfphon3 0
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#Set 4 : Response function calculation of Q=0 phonons and electric field
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#***********************************************************************
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kptopt4 2
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getddk4 2
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rfelfd4 3
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rfphon4 1
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tolvrs4 1.0d-8
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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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kptopt5 2
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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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#Sets 6-12 Response function of phonons at finite Q
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#***************************************************
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qpt6 2.50000000E-01 0.00000000E+00 0.00000000E+00
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qpt7 5.00000000E-01 0.00000000E+00 0.00000000E+00
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qpt8 2.50000000E-01 2.50000000E-01 0.00000000E+00
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qpt9 5.00000000E-01 2.50000000E-01 0.00000000E+00
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qpt10 -2.50000000E-01 2.50000000E-01 0.00000000E+00
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qpt11 5.00000000E-01 5.00000000E-01 0.00000000E+00
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qpt12 -2.50000000E-01 5.00000000E-01 2.50000000E-01
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#######################################################################
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#Common input variables
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#**********************
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getwfk 1
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kptopt 3
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rfphon 1
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rfatpol 1 2
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tolvrs 1.0d-8
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useylm 1
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nqpt 1
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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#Definition of the unit cell
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#***************************
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acell 1.0 1.0 1.0
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rprim 0.0 5.023016083002 5.023016083002
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5.023016083002 0.0 5.023016083002
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5.023016083002 5.023016083002 0.0
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#Definition of the atom types and positions
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#******************************************
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ntypat 2
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znucl 31 15
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natom 2
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typat 1 2
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xred
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0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000
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#Gives the number of band, explicitely (do not take the default)
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#***************************************************************
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nband 4
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#Exchange-correlation functional
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#*******************************
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ixc 7
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#Definition of the planewave basis set and k-point grid
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#******************************************************
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ecut 5.0
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ngkpt 4 4 4
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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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#*******************************
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nstep 100
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diemac 12.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "31-Ga.LDA.fhi, 15-P.LDA.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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#%% exclude_builders = bob_gnu_13.2_openmp, scope_gnu_10.2_paral
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#%% test_chain = tlw_4.abi, tlw_5.abi, tlw_6.abi, tlw_7.abi
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#%% [files]
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#%% files_to_test =
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#%% tlw_4.abo, tolnlines= 12, tolabs= 3.e-04, tolrel= 5.00e-04, fld_options=-medium
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = M. Royo
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#%% keywords = DFPT, LONGWAVE
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#%% description = Dynamic Quadrupoles Calculation for GaP
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#%% topics = longwave
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#%%<END TEST_INFO>
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