mirror of https://github.com/abinit/abinit.git
123 lines
4.9 KiB
Plaintext
123 lines
4.9 KiB
Plaintext
ndtset 3
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############
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# Dataset 1
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############
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# SCF-GS run
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nband1 8
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iscf1 15
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############
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# Dataset 2
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############
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# Calculation of the screening (epsilon^-1 matrix)
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optdriver2 3 # Screening calculation
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getwfk2 -1 # Obtain WFK file from previous dataset
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nband2 8 # Bands to be used in the screening calculation
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ecuteps2 5 # Cut-off energy of the planewave set to represent the dielectric matrix. It is important to adjust this parameter.
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nfreqim2 120 # Number of freqs (w') in Imag axis used in Gauss-Legendre quadrature integration of Sigma_c(iw) = G(iw,iw') W(iw') dw'
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inclvkb2 0 # For some reason we need this to ensure INTEL and GNU compilers give the same result! WARNING!
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gwrpacorr2 1 # Compute RPA correlation energy
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gwgmcorr2 1 # Compute Galitskii-Migdal correlation energy
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############
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# Dataset 3
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############
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# Calculation of the Self-Energy matrix elements (GW corrections)
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optdriver3 4 # Self-Energy calculation
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gw1rdm 2 # Update 1-RDM with GW and use it to print DEN and WFK files, and for new FOCK matrix elements
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x1rdm 0 # Use only exchange correction x1rdm=1 OR use also Sigma_c x1rdm=0
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symsigma 0 # Sym. switched off for sigma
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gwcalctyp 21 # Compute the linearized density as when doing self-consistent AC_GW
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getwfk3 -2 # Obtain WFK file from dataset 1
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getscr3 -1 # Obtain SCR file from previous dataset
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nband3 8 # Bands to be used in the Self-Energy calculation
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ecutsigx3 8.0
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nomegasi3 40 # Number of freqs (w) in Imag axis used for Sigma_c(iw)
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prtchkprdm3 1 # Print checkpoint files for each k-points
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nkptgw3 6 # number of k-point where to calculate the GW correction
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kptgw3 # k-points in reduced coordinates, read from output
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-2.50000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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bdgw3
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1 8 # calculate GW corrections for bands from 1 to 8
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1 8
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1 8
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1 8
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1 8
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1 8
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# Data common to the three different datasets
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# Definition of the unit cell: fcc
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acell 3*5.00 # This is equivalent to 5.000 5.000 5.000
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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 2 # 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 Helium.
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# Definition of the atoms
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natom 1 # There is one atom
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typat 1 # of type 1, that is, Helium.
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xred # Reduced coordinate of atoms
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0.5 0.5 0.5
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# Definition of the k-point grid
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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istwfk *1 # This is mandatory in all the GW steps.
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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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ixc 11
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ixc_sigma 11
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# Definition of the SCF procedure
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nstep 20 # Maximal number of SCF cycles
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toldfe 1.0d-6 # Will stop when this tolerance is achieved on total energy
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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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pp_dirpath "$ABI_PSPDIR"
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pseudos "He-GGA.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t33.abi, t34.abi, t35.abi
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#%% [files]
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#%% files_to_test =
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#%% t33.abo, tolnlines = 15, tolabs = 1.100e-03, tolrel = 3.000e-01
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [shell]
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#%% post_commands =
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#%% ww_cp t33o_DS1_WFK t34i_DS1_WFK;
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#%% ww_cp t33o_DS2_SCR t34i_DS1_SCR;
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#%% ww_cp t33o_DS3_CHKP_RDM_1 t34i_DS1_CHKP_RDM_1;
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#%% ww_cp t33o_DS3_CHKP_RDM_2 t34i_DS1_CHKP_RDM_2;
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#%% ww_cp t33o_DS3_CHKP_RDM_5 t34i_DS1_CHKP_RDM_5;
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#%% ww_cp t33o_DS1_WFK t35i_DS1_WFK;
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#%% ww_cp t33o_DS2_SCR t35i_DS1_SCR;
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#%% [extra_info]
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#%% authors = M. Rodriguez-Mayorga
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#%% keywords = NC, GW
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#%% description =
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#%% GW.at.KS density matrix test (Print new WFK and DEN files and compute energies)
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#%%<END TEST_INFO>
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