mirror of https://github.com/abinit/abinit.git
129 lines
3.9 KiB
Plaintext
129 lines
3.9 KiB
Plaintext
# GWR calculations for crystalline alpha-quartz. Test g/tau parallelism
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# Dataset 1: ground state calculation to get the density
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# Dataset 2: Direct diagonalization to produce the WFK file with empty states.
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# Dataset 3: one-shot G0W0 calculation in real-space and imaginary-time.
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ndtset 3
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timopt 1
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iomode 1
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istwfk *1
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#ndtset 1; jdtset 3
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#nsym 1 kptopt 3
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#ecut 12 # 35
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ecut 8 # 35
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####################
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# Dataset 1: SCF run
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####################
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nband1 32 # number of (occ and empty) bands to be computed
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tolvrs1 1.0d-8
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# Parallel settings for dataset 1. NB: These variables are not used in the GWR code.
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paral_kgb1 1
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npband1 2
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np_spkpt1 4
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###########################################
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# Dataset 2: Direct diago with empty states
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###########################################
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optdriver2 6 # Activate GWR code
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gwr_task2 "HDIAGO" # Direct diagonalization
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getden2 1
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nband2 100 # Number of (occ + empty) bands
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################################
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# Dataset 3: G0W0 with GWR code
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################################
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optdriver3 6 # Activate GWR code
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gwr_task3 "G0W0" # One-shot calculation
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prtvol3 1 # Write additional stuff to abo file for testing purposes.
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# DO NOT USE this option for production runs!
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prtsuscep3 1 # Write TCHI file.
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getden3 1
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getwfk3 2
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gwr_ntau3 6 # Number of imaginary-time points
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gwr_sigma_algo3 1 # Use supercell for Sigma
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#gwr_sigma_algo3 2 # Use convolutions for Sigma
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# (this is faster but there are small diffs wrt supercell version to be investigated)
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gwr_np_kgts 1 2 2 1 # k/G/tau/spin parallelism
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gwr_boxcutmin3 1.0 # This should be subject to convergence studies
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#mixprec3 1
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nband3 80 # Bands to be used in the screening calculation
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ecuteps3 4 # Cut-off energy of the planewave set to represent the dielectric matrix.
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ecutsigx3 12 # Dimension of the G sum in Sigma_x.
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# ecutsigx = ecut is usually a wise choice
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# (the dimension in Sigma_c is controlled by ecuteps)
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nkptgw3 2
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kptgw3 0.0 0.0 0.0
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0.5 0.0 0.0
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bdgw3 24 25
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24 25
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# Spectral function (very coarse grid to reduce txt file size)
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nfreqsp3 50
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freqspmax3 5 eV
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#################### COMMON PART #########################
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nstep 20
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diemac 4.0
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# Definition of the k-point grid
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occopt 1 # Semiconductor
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0 # Gamma-centered (IMPORTANT)
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# Definition of the atom types
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npsp 2
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znucl 14 8
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ntypat 2
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# Definition of the atoms
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natom 9
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typat 3*1 6*2
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# Experimental parameters (Wyckoff pag 312)
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# u(Si)= 0.465
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# x= 0.415 ; y= 0.272 ; z= 0.120
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acell 2*4.91304 5.40463 Angstrom
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xred 0.465 0.000 0.000 #Si
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0.000 0.465 2/3 #Si
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-0.465 -0.465 1/3 #Si
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0.415 0.272 0.120 #O
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-0.143 -0.415 0.4533333333333333 #O
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-0.272 0.143 0.7866666666666666 #O
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0.143 -0.272 -0.120 #O
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0.272 0.415 0.5466666666666666 #O
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-0.415 -0.143 0.2133333333333333 #O
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rprim 5.0000000000e-01 -8.6602540378e-01 0.0000000000e+00
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5.0000000000e-01 8.6602540378e-01 0.0000000000e+00
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0.0000000000e+00 0.0000000000e+00 1.0000000000e+00
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Si-GGA.psp8, O-GGA.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% need_cpp_vars = HAVE_LINALG_SCALAPACK
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#%% exclude_builders = eos_nvhpc_23.9_elpa, eos_gnu_13.2_mpich, alps_intel_2025_elpa
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#%% [paral_info]
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#%% nprocs_to_test = 4
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#%% max_nprocs = 4
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#%% [NCPU_4]
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#%% files_to_test = t78_MPI4.abo, tolnlines = 25, tolabs = 1.1e-03, tolrel = 6.0e-03, fld_options = -medium
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = GWR, NC
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#%% description =
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#%% GWR calculations for crystalline alpha-quartz.Test g/tau parallelism.
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#%%<END TEST_INFO>
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