mirror of https://github.com/abinit/abinit.git
114 lines
3.2 KiB
Plaintext
114 lines
3.2 KiB
Plaintext
# Linear response function of natural optical activity for SiO2 quartz
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# (M. Royo and A. Zabalo 24.03.2023)
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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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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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#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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#Set 4 : Response function calculation of electric field
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#*******************************************************
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getddk4 2
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kptopt4 2
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rfelfd4 3
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tolvrs4 1.0d-8
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prepalw4 4
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#Set 5 : Natural optical activity 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_natopt5 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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#Definition of the unit cell
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#***************************
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acell 9.1743786972E+00 9.1743786972E+00 1.0110395292E+01
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rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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#Definition of the atom types and positions
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#******************************************
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natom 9
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ntypat 2
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znucl 8 14
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typat 2 2 2 1 1 1 1 1 1
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xred 5.3433698817E-01 5.3433698817E-01 -6.1679056924E-18
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0.0000000000E+00 4.6566301183E-01 6.6666666667E-01
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4.6566301183E-01 0.0000000000E+00 3.3333333333E-01
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2.7438668942E-01 4.1213070497E-01 7.8048904276E-01
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5.8786929503E-01 8.6225598445E-01 1.1382237610E-01
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1.3774401555E-01 7.2561331058E-01 4.4715570943E-01
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4.1213070497E-01 2.7438668942E-01 2.1951095724E-01
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7.2561331058E-01 1.3774401555E-01 5.5284429057E-01
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8.6225598445E-01 5.8786929503E-01 8.8617762390E-01
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#Gives the number of band, explicitely (do not take the default)
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#***************************************************************
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nband 24
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#Definition of the planewave basis set and k-point grid
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#******************************************************
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ecut 6
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.5
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#Definition of the SCF procedure
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#*******************************
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nstep 80
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diemac 12.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "O_without_nlcc.psp8, Si_without_nlcc.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 = tlw_8.abi
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#%% [files]
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#%% files_to_test =
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#%% tlw_8.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 and A. Zabalo
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#%% keywords = DFPT, LONGWAVE
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#%% description = Natural optical activity of quartz
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#%% topics = longwave
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#%%<END TEST_INFO>
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