mirror of https://github.com/abinit/abinit.git
125 lines
4.7 KiB
Plaintext
125 lines
4.7 KiB
Plaintext
# Crystalline silicon
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# Calculation of the GW correction to the direct band gap in Gamma
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# Dataset 1: ground state calculation
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# Dataset 2: calculation of the WFK file
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# Dataset 3: calculation of the screening (epsilon^-1 matrix for W)
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# Dataset 4: calculation of the Self-Energy matrix elements (GW corrections)
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# we use less number of k points and more bands..
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ndtset 4
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ngkpt 2 2 2 # Density of k points
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# Dataset1: usual self-consistent ground-state calculation
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# Definition of the k-point grid
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nkpt1 2
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nshiftk1 4
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shiftk1 0.5 0.5 0.5 # This grid is the most economical
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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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istwfk1 2*0
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prtden1 1 # Print out density
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# Common to all GW calculations
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#
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nkpt 6 # A set of 6 k-points containing Gamma
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nshiftk 4
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shiftk 0.0 0.0 0.0 # This grid contains the Gamma point
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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 6*1 # Option needed for Gamma
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gwpara 2
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# Dataset2: calculation of WFK file
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# Definition of k-points
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iscf2 -2 # Non self-consistent calculation
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getden2 -1 # Read previous density file
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nband2 105
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nbdbuf2 5
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# Dataset3: Calculation of the screening (epsilon^-1 matrix)
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optdriver3 3 # Screening calculation
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getwfk3 -1 # Obtain WFK file from previous dataset
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nband3 100 # Bands to be used in the screening calculation
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ecutwfn3 4.5 # Planewaves to be used to represent the wavefunctions
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ecuteps3 3.0 # Dimension of the screening matrix
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ppmfrq3 16.7 eV # Imaginary frequency where to calculate the screening
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inclvkb 0
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# Dataset4: Calculation of the Self-Energy matrix elements (GW corrections)
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optdriver4 4 # Self-Energy calculation
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getwfk4 2 # Obtain WFK file from dataset 1
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getscr4 3 # Obtain SCR file from previous dataset
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nband4 100 # Bands to be used in the Self-Energy calculation
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ecutwfn4 4.5 # Planewaves to be used to represent the wavefunctions
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ecutsigx4 2.0 # Dimension of the G sum in Sigma_x
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# (the dimension in Sigma_c is controlled by ecuteps)
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nkptgw4 1 # number of k-point where to calculate the GW correction
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kptgw4 # k-points
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0.000 0.000 0.000 # (Gamma)
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bdgw4 4 5 # calculate GW corrections for bands from 4 to 5
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gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
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# Definition of the unit cell: fcc
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acell 3*5.43 angstrom # 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 "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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# 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 6.5 # Maximal kinetic energy cut-off, in Hartree
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# Definition of the SCF procedure
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nstep 150 # 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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tolwfr 1.0d-18
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nsym 0
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paral_kgb 0
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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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#%% [files]
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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4, 10
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#%% max_nprocs = 10
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#%% [NCPU_1]
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#%% files_to_test = t72_MPI1.abo, tolnlines= 14, tolabs= 1.1e-3, tolrel= 3.0e-2
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#%% [NCPU_2]
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#%% files_to_test = t72_MPI2.abo, tolnlines= 14, tolabs= 1.1e-3, tolrel= 3.0e-2
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#%% [NCPU_4]
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#%% files_to_test = t72_MPI4.abo, tolnlines= 14, tolabs= 1.1e-3, tolrel= 3.0e-2
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#%% [NCPU_10]
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#%% files_to_test = t72_MPI10.abo, tolnlines= 14, tolabs= 1.1e-3, tolrel= 3.0e-2
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#%% [extra_info]
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#%% keywords = NC, GW
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#%% authors = M. Giantomassi
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#%% description = Si, Bulk, 2 atoms, one-shot GW calculation, parallelism over bands
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#%%<END TEST_INFO>
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