mirror of https://github.com/abinit/abinit.git
105 lines
2.4 KiB
Plaintext
105 lines
2.4 KiB
Plaintext
# LiF Very rough 2x2x2 q-point grid; low ecut.
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ndtset 3
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# Global parameters.
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ecut 35
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tolwfr 1e-16
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#mixprec 1
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boxcutmin 1.7
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prtphdos 0
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brav 1
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# K-mesh (must equal the one used to produce the WFK file)
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0.0 0.0 0.0
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ph_nqpath 3
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ph_qpath
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0 0 0
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0.5 0 0
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0.5 0.5 0
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# Global variables
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nband 10
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#nband 7
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symsigma 1
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tmesh 0 300 2
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prteliash 1
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ddb_ngqpt 2 2 2 # q-mesh used to produce the DDB file (must be consistent with DDB data)
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############
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# DATASET 1
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############
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optdriver1 0
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getkerange_filepath1 "t57o_DS7_KERANGE.nc"
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getden1 20 # Read DEN from DS20_DEN
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getwfk1 20 # Init GS wavefunctions from DS20_WFK
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iscf1 -2
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kptopt1 0
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############
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# DATASET 2
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############
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# interpolate DVDB
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optdriver2 7
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eph_task2 5
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getddb2 20 # Read DDB files from DS20_DDB
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getdvdb2 20
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#eph_ngqpt_fine2 4 4 4
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eph_ngqpt_fine2 8 8 8
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############
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# DATASET 3
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############
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optdriver3 7
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eph_task3 -4
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getwfk3 1 # Read GS wavefunctions from o_DS1_WFK
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getddb3 20 # Read DDB files from DS20_DDB
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getdvdb3 -1
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eph_intmeth3 2
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eph_phrange3 1 6 # This just for testing purposes.
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#rifcsph3 100 # This just for testing purposes
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eph_ngqpt_fine3 8 8 8
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sigma_erange3 0.2 0.2 eV # Select kpts in fine mesh within this energy window.
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ngkpt3 8 8 8
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nshiftk3 1
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shiftk3 0.0 0.0 0.0
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############################################################################################
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# STRUCTURE
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############################################################################################
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acell 1.0 1.0 1.0
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xred
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0.0000000000 0.0000000000 0.0000000000
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0.5000000000 0.5000000000 0.5000000000
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rprim
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0.0000000000 3.8515039575 3.8515039575
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3.8515039575 0.0000000000 3.8515039575
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3.8515039575 3.8515039575 0.0000000000
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typat 1 2
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natom 2
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ntypat 2
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znucl 3 9
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pp_dirpath "$ABI_PSPDIR"
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pseudos "03-Li.psp, 09-F.psp"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% need_cpp_vars = HAVE_NETCDF_MPI
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#%% test_chain = t57.abi, t58.abi, t59.abi, t60.abi, t61.abi
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#%% exclude_builders = eos_nvhpc_*
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#%% [files]
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#%% files_to_test =
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#%% t61.abo, tolnlines = 30, tolabs = 20.0, tolrel = 5.0e-2
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, DFPT, EPH, RTA
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#%% description =
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#%% Calculation of the imaginary part of the Fan-Migdal self-energy matrix elements.
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#%%<END TEST_INFO>
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