mirror of https://github.com/abinit/abinit.git
124 lines
3.4 KiB
Plaintext
124 lines
3.4 KiB
Plaintext
# Crystalline silicon calculation of the GW corrections.
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# Using analytic continuation for Sigma
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# Dataset 1: ground state calculation for 6 k-points in IBZ
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# Dataset 2: calculation of the screening for imaginary freqs (20 purely imaginary)
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# Dataset 3: calculation of the Self-Energy matrix elements with Analytic Continuation
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# Dataset 4: calculation of the Self-Energy matrix elements with Analytic Continuation and low-rank approximation
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#
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ndtset 4
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gwpara 2
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gwcalctyp 1
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ecut 12.0
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#ecutwfn 5.0
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ecutwfn 12.0
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ecutsigx 3.0
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ecuteps 3.0
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# Definition of parameters for the calculation of the KSS file
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nband1 55 # Number of (occ and empty) bands to be computed
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nbdbuf1 5
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tolwfr1 1.0d-10
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# Calculation of the screening (epsilon^-1 matrix) with spectral method
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optdriver2 3 # Screening calculation
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getwfk2 1
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symchi2 1
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awtr2 1
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inclvkb2 0
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nband2 25
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nfreqim2 20
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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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getwfk3 1
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getscr3 2
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nband3 25
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nomegasi3 10 # No. of points for \Sigma(i\omega) sampled along the imaginary axis
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omegasimax3 40.0 eV
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# Calculation of the Self-Energy matrix elements (GW corrections)
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optdriver4 4 # Self-Energy calculation
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getwfk4 1
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getscr4 2
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nband4 25
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nomegasi4 10 # No. of points for \Sigma(i\omega) sampled along the imaginary axis
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omegasimax4 40.0 eV
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gwaclowrank4 30 # Triggers the low-rank approximation with 30 eigenvectors (out of nwpeps=59)
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# Spectral function (very coarse grid to reduce txt file size)
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nfreqsp4 50
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freqspmax4 5 eV
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nkptgw 2
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kptgw
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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bdgw
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1 7 # Enclose all the degenerate states.
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1 7 # Enclose all the degenerate states.
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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*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
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znucl 14
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# Definition of the atoms
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natom 2
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typat 1 1
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xred
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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 k-point grid
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ngkpt 2 2 2
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nshiftk 4
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shiftk
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0.0 0.0 0.0
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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 SCF procedure
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nstep 500 # 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 "14si.psp"
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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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#%% files_to_test =
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#%% t32.abo, tolnlines = 15, tolabs = 1.100e-03, tolrel = 3.000e-01;
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#%% t32o_DS4_SGM, tolnlines=25, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium;
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#%% t32o_DS4_SGR, tolnlines=25, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium;
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#%% t32o_DS4_SGR_SIGC, tolnlines=25, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium;
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#%% t32o_DS4_SIG, tolnlines=40, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium;
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = F. Bruneval
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#%% keywords = NC, GW
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#%% description =
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#%% Silicon
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#%% One-shot GW with analytic continuation of Sigma(iw)
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#%% convolution is performed on the imaginary axis = \int dz G(iw+iz) W(iz)
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#%% low-rank approximation is used in the last dataset
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#%%<END TEST_INFO>
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