mirror of https://github.com/abinit/abinit.git
119 lines
3.5 KiB
Plaintext
119 lines
3.5 KiB
Plaintext
# Crystalline silicon
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ndtset 4
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gwpara 2
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# Definition of the unit cell: fcc
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acell 3*10.217 # This is equivalent to 10.217 10.217 10.217
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rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
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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 1 # There is only one type of atom
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znucl 14 # The keyword "zatnum" refers to the atomic number of the
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# possible type(s) of atom. The pseudopotential(s)
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# mentioned in the "files" file must correspond
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# to the type(s) of atom. Here, the only type is Silicon.
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# Definition of the atoms
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natom 2 # There are two atoms
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typat 1 1 # They both are of type 1, that is, Silicon.
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xred # Reduced coordinate of atoms
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0.0 0.0 0.0
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0.25 0.25 0.25
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# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
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ecut 8 # Maximal kinetic energy cut-off, in Hartree
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ecutwfn 8
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ecuteps 4
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istwfk *1
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nstep 500 # Maximal number of SCF cycles
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diemac 12.0
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# Dataset1: self-consistent calculation
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# Definition of the k-point grid
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kptopt 1 # Option for the automatic generation of k points,
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ngkpt1 4 4 4
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nshiftk1 4
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shiftk1 0.5 0.5 0.5 # These shifts will be the same for all grids
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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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nband 14
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nbdbuf 2
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0 0 0
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# Definition of the SCF procedure
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tolvrs1 1.0d-16
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prtden1 1
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nband1 10
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nbdbuf1 4
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# Dataset2: definition of parameters for the calculation of the kss file
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iscf2 -2 # non self-consistency, read previous density file
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getden2 -1
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tolwfr2 1.0d-28 # it is not important as later there is a diago
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# Dataset3: creation of the screening (eps^-1) matrix
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optdriver3 3
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inclvkb3 2
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awtr3 1
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symchi3 1
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getwfk3 2
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nband3 15
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nfreqre3 1
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nfreqim3 0
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# Dataset 4 BSE equation with direct diagonalization (only resonant + W + v)
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optdriver4 99
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getwfk4 2
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#getscr4 3
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getscr_filepath4 "t51o_DS3_SCR"
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getbsreso4 4
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#getbseig4 4
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inclvkb4 2
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bs_algorithm4 2 # Bi-lanczos
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bs_exchange_term4 1 # Include local fields
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bs_coulomb_term4 11 # Use full W_GG read from the SCR file.
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bs_calctype4 1 # Use KS energies and orbitals to construct L0
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mbpt_sciss4 0.8 eV
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bs_coupling4 0 # No coupling (default)
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bs_loband4 2
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nband4 8
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bs_freq_mesh4 0 10.0 0.01 eV
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bs_haydock_tol4 -0.001 0
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bs_haydock_niter4 1000
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zcut 0.0001 eV
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ixc 7
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_gnu_13.2_serial
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#%% [shell]
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#%% pre_commands = iw_cp test_EP.nc test_EP.nc
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#%% [files]
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#%% files_to_test =
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#%% t51.abo, tolnlines = 25 , tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% t51o_DS4_T0001_EXC_MDF, tolnlines = 800, tolabs = 1.3e+0, tolrel = 1.0e1, fld_options = -ridiculous;
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#%% t51o_DS4_T0005_EXC_MDF, tolnlines = 800, tolabs = 1.7e-1, tolrel = 5.0e-1, fld_options = -ridiculous;
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#%% t51o_DS4_T0010_EXC_MDF, tolnlines = 800, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -ridiculous;
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Y. Gillet
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#%% keywords = NC, GW, BSE
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#%% description =
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#%% Silicon: Solution of the Bethe-Salpeter equation (BSE) with temperature-dependent renormalization
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#%% WARNING: This feature is still under testing, files and variables could change in the next versions
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#%%<END TEST_INFO>
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