mirror of https://github.com/abinit/abinit.git
90 lines
2.5 KiB
Plaintext
90 lines
2.5 KiB
Plaintext
# Crystalline alpha-quartz
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# DATASET 1 : BS run
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optdriver 99
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irdwfk 1
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irdscr 1
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bs_calctype 1 # L0 is constructed with KS orbitals and energies.
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mbpt_sciss 3.1 eV
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bs_exchange_term 1 # Exchange term included.
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#bs_coulomb_term 10 # Coulomb term included using the diagonal approximation W_GG
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bs_coulomb_term 11 # Coulomb term included using the full matrix W_GG'
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bs_coupling 0 # Tamm-Dancoff approximation.
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inclvkb 2
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bs_loband 21
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nband 28
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bs_freq_mesh 0 20 0.1 eV # Frequency mesh.
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bs_algorithm 2 # Haydock method.
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bs_haydock_niter 200 # Max number of iterations for the Haydock method.
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bs_haydock_tol 0.05 # Tolerance for the iterative method.
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zcut 0.1 eV # complex shift to avoid divergences in the continued fraction.
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ecutwfn 20
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ecuteps 3
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#################### COMMON PART #########################
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# number of self-consistent field steps
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nstep 200
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# energy cutoff [Ha]:
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ecut 20
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#Definition of the k-point grid
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occopt 1 # Semiconductor
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kptopt 1 # Option for the automatic generation of k points, taking
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# into account the symmetry
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ngkpt 4 4 3
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nshiftk 1
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shiftk 0.0 0.0 0.0
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istwfk *1
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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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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% psp_files = PseudosTM_pwteter/14si.pspnc, PseudosTM_pwteter/8o.pspnc
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#%% [paral_info]
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#%% max_nprocs = 20
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#%% nprocs_to_test = 20
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#%% [NCPU_20]
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#%% tmbt_5_MPI20.out, tolnlines = 0, tolabs = 1.100e-03, tolrel = 3.000e-03
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = GW, BSE
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#%% description = GW calculation for crystalline alpha-quartz. Sigma calculation
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#%%<END TEST_INFO>
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