mirror of https://github.com/abinit/abinit.git
79 lines
1.7 KiB
Plaintext
79 lines
1.7 KiB
Plaintext
# Crystalline silicon calculation of Chi with inclvkb=2
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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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#
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ndtset 2
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gwpara 2
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ecut 12.0
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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 35 # 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 2
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nband2 25
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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 "Psdj_nc_sr_04_pw_std_psp8/Si.psp8"
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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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#%% t40.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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#%% [extra_info]
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#%% authors = F. Bruneval, M. Rodriguez-Mayorga
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#%% keywords = NC, GW
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#%% description =
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#%% Silicon
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#%% check numerical stability of Chi0 with inclvkb=2
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#%%<END TEST_INFO>
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