mirror of https://github.com/abinit/abinit.git
97 lines
3.5 KiB
Plaintext
97 lines
3.5 KiB
Plaintext
# Crystalline silicon
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# Calculation of the GW corrections
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# Dataset 1: ground state calculation
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# Dataset 2: calculation of the WFK file for only Gamma point
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# Dataset 3: calculation of the screening (epsilon^-1 matrix for W)
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ndtset 3
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# Definition of the k-point grid
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0
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istwfk *1 # Option needed for special k-points like Gamma
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# Dataset1: usual self-consistent ground-state calculation
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nband1 6
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tolvrs1 1.0e-10
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# Dataset2: calculation of WFK file
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# Definition of the SCF procedure
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iscf2 -2 # Non self-consistent calculation
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getden2 -1 # Read previous density file
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tolwfr2 1.0d-12 # Still get it converged
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nband2 260
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nbdbuf2 40
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# Dataset3: Calculation of the screening (epsilon^-1 matrix)
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optdriver3 3
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getwfk3 -1
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nband3 60
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ecuteps3 6.0
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ppmfrq3 16.7 eV # It is easier (and safer) to let ABINIT compute and use the Drude plasma frequency,
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# instead of selecting a value by hand. This would be done thanks to the default value ppmfrq 0.0 .
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# Definition of the unit cell: fcc
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acell 3*10.26 # Experimental lattice constants
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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 "znucl" 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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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pbe_std_psp8/Si.psp8"
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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 8.0 # Maximal kinetic energy cut-off, in Hartree
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# Definition of the SCF procedure
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nstep 20 # Maximal number of SCF cycles
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diemac 12.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# Here, we follow the prescription for bulk silicon.
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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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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = tgw1_2.abi, tgw1_3.abi, tgw1_4.abi, tgw1_5.abi
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#%% [files]
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#%% files_to_test =
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#%% tgw1_2.abo, tolnlines= 70, tolabs= 1.010e-03, tolrel= 1.000e+00
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#%% [shell]
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#%% post_commands =
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#%% ww_cp tgw1_2o_DS2_WFK tgw1_3o_DS2_WFK;
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#%% ww_cp tgw1_2o_DS3_SCR tgw1_3o_DS3_SCR;
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#%% ww_cp tgw1_2o_DS2_WFK tgw1_4o_DS2_WFK;
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#%% ww_cp tgw1_2o_DS2_WFK tgw1_5o_DS2_WFK;
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = V. Olevano, F. Bruneval, M. Giantomassi
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#%% keywords = GW
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#%% description =
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#%% Crystalline silicon
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#%% Calculation of the GW corrections
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#%% Dataset 1: ground state calculation
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#%% Dataset 2: calculation of the WFK file for only Gamma point
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#%% Dataset 3: calculation of the screening (epsilon^-1 matrix for W)
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#%%<END TEST_INFO>
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