mirror of https://github.com/abinit/abinit.git
137 lines
4.8 KiB
Plaintext
137 lines
4.8 KiB
Plaintext
# Crystalline silicon
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# Preparatory run for BS calculations
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#
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# There are four datasets specified in this input:
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# 1) Ground-state calculation to get the density.
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# 2) NSCF run to generate the WFK file on a symmetric k-mesh (4x4x4, gamma-centered)
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# 3) NSCF run to generate another WFK file on a shifted 4x4x4 k-mesh that breaks the symmetry of the BZ sampling
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# 4) SCR calculation with the WFK file generated in the second dataset
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#
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ndtset 4
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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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ngkpt 4 4 4 # This mesh is too coarse for optical properties.
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nshiftk 1
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shiftk 0.0 0.0 0.0 # Gamma-centered k-mesh
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# Dataset1: self-consistent calculation
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#
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tolvrs1 1.0d-8
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prtden1 1
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# Dataset2: definition of parameters for the calculation of the WFK file on the symmetric k-mesh.
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#
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iscf2 -2 # NSCF run
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getden2 1 # Read previous density file
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tolwfr2 1.0d-8
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nband2 105 # bands treated in the CG algorithm
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nbdbuf2 5 # The last five states are excluded from the converge check
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# to facilitate the convergence
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# Dataset3: calculation of the WFK file on the shifted k-mesh to break the symmetry.
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#
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iscf3 -2
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getden3 1
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tolwfr3 1.0d-8
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nband3 15 # Here we can reduce the number of bands since this WFK file
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# will be used to construct the transition space
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nbdbuf3 5
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chksymbreak3 0 # To skip the check on the k-mesh.
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shiftk3 0.11 0.21 0.31 # This shift breaks the symmetry of the k-mesh.
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# Dataset3: creation of the screening (eps^-1) matrix
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#
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optdriver4 3
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gwpara4 2
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inclvkb4 2
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awtr4 1
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symchi4 1
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getwfk4 2
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ecuteps4 6
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ecutwfn4 12
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nband4 100 # This value leads to well converged QP energies, see the first GW tutorial
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nfreqre4 1 # Only the static limit is needed for standard BSE calculations.
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nfreqim4 0
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# VARIABLES COMMON TO THE DIFFERENT DATASETS
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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
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ecut 12 # Maximal kinetic energy cut-off, in Hartree
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istwfk *1
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nstep 50 # Maximal number of SCF cycles
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diemac 12.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pw_std_psp8/Si.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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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = tbs_1.abi, tbs_2.abi, tbs_3.abi, tbs_4.abi
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#%% [files]
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#%% files_to_test =
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#%% tbs_1.abo, tolnlines= 20, tolabs= 1.1e-2, tolrel= 4.0e-2
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#%% [shell]
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#%% post_commands =
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#%% ww_cp tbs_1o_DS3_WFK tbs_2i_WFK;
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#%% ww_cp tbs_1o_DS4_SCR tbs_2i_SCR;
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#%% ww_cp tbs_1o_DS3_WFK tbs_3i_DS1_WFK;
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#%% ww_cp tbs_1o_DS4_SCR tbs_3i_DS1_SCR;
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#%% ww_cp tbs_1o_DS3_WFK tbs_3i_DS2_WFK;
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#%% ww_cp tbs_1o_DS4_SCR tbs_3i_DS2_SCR;
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#%% ww_cp tbs_1o_DS3_WFK tbs_3i_DS3_WFK;
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#%% ww_cp tbs_1o_DS4_SCR tbs_3i_DS3_SCR;
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#%% ww_cp tbs_1o_DS3_WFK tbs_3i_DS4_WFK;
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#%% ww_cp tbs_1o_DS4_SCR tbs_3i_DS4_SCR;
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#%% ww_cp tbs_1o_DS3_WFK tbs_3i_DS5_WFK;
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#%% ww_cp tbs_1o_DS4_SCR tbs_3i_DS5_SCR;
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#%% ww_cp tbs_1o_DS3_WFK tbs_4i_DS1_WFK;
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#%% ww_cp tbs_1o_DS4_SCR tbs_4i_DS1_SCR;
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#%% ww_cp tbs_1o_DS3_WFK tbs_4i_DS2_WFK;
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#%% ww_cp tbs_1o_DS4_SCR tbs_4i_DS2_SCR;
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#%% ww_cp tbs_1o_DS3_WFK tbs_4i_DS3_WFK;
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#%% ww_cp tbs_1o_DS4_SCR tbs_4i_DS3_SCR;
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#%% ww_cp tbs_1o_DS3_WFK tbs_4i_DS4_WFK;
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#%% ww_cp tbs_1o_DS4_SCR tbs_4i_DS4_SCR;
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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. Giantomassi
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#%% keywords = GW, BSE
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#%% description =
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#%% Crystalline silicon
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#%% Preparatory run for BS calculations
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#%%
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#%% There are four datasets specified in this input:
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#%% 1) Ground-state calculation to get the density.
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#%% 2) NSCF run to generate the WFK file on a symmetric k-mesh (4x4x4, gamma-centered)
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#%% 3) NSCF run to generate another WFK file on a shifted 4x4x4 k-mesh that breaks the symmetry of the BZ sampling
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#%% 4) SCR calculation with the WFK file generated in the second dataset
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#%%<END TEST_INFO>
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