mirror of https://github.com/abinit/abinit.git
122 lines
3.4 KiB
Plaintext
122 lines
3.4 KiB
Plaintext
# Linear response function and long-wave magnitudes calculation
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# for Silicon (use GGA)
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# (M. Royo, 7.7.2021)
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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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tolvrs1 1.0d-18
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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-20
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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-20
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rf2_pert1_dir3 1 1 1
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rf2_pert2_dir3 1 1 1
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#Set 4 : Response function calculation to q=0 phonons, electric field and strain
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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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rfstrs4 3
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rfstrs_ref4 1
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tolvrs4 1.0d-8
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prepalw4 1
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#Set 5 : Long-wave magnitudes 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_flexo5 1
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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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useylm 1
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kptopt 2
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rf2_pert1_dir 0 0 0 # This is simply to exercize this input variable : the default might have been used, but it is only needed in dataset 3
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rf2_pert2_dir 0 0 0 # This is simply to exercize this input variable : the default might have been used, but it is only needed in dataset 3
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#Definition of the unit cell
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#***************************
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acell 10.102 10.102 10.102
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rprim 0.0000000000 0.5000000000 0.500000000
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0.5000000000 0.0000000000 0.500000000
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0.5000000000 0.5000000000 0.000000000
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#Definition of the atom types and positions
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#******************************************
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ntypat 1
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znucl 14
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natom 2
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typat 2*1
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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 11
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#Definition of the planewave basis set and k-point grid
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#******************************************************
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ecut 4.0
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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 13.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Si_GGA_noNLCC.psp8"
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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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#%% test_chain = t46.abi
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#%% [files]
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#%% files_to_test =
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#%% t46.abo, tolnlines= 5, tolabs= 1.000e-05, tolrel= 5.000e-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 = GGA Linear response function and long-wave magnitudes calculation for Silicon
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#%% topics = longwave
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#%%<END TEST_INFO>
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