mirror of https://github.com/abinit/abinit.git
112 lines
3.3 KiB
Plaintext
112 lines
3.3 KiB
Plaintext
# Crystalline alpha-quartz
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# DATASET 1 : Sigma calculation
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#
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optdriver 4 # Sigma run.
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irdwfk 1
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irdscr 1
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gwcalctyp 0 ppmodel 1 # G0W0 calculation with the plasmon-pole approximation.
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#gwcalctyp 2 # Uncomment this line to use the contour-deformation technique but remember to change the SCR file!
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gwpara 2 # Parallelization over bands.
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symsigma 1 # To enable the symmetrization of the self-energy matrix elements.
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ecutwfn 36 # Cutoff for the wavefunctions.
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ecuteps 8 # Cutoff in the correlation part.
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ecutsigx 20 # Cutoff in the exchange part.
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nband 50 # Number of bands for the correlation part.
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gw_icutcoul 3 # old deprecated value of icutcoul, only used for legacy
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timopt -1
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# List of k-points for GW corrections.
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nkptgw 5
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kptgw
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 3.33333333E-01
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2.50000000E-01 0.00000000E+00 3.33333333E-01
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5.00000000E-01 0.00000000E+00 3.33333333E-01
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-2.50000000E-01 0.00000000E+00 3.33333333E-01
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2.50000000E-01 2.50000000E-01 3.33333333E-01
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bdgw
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24 25
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24 25
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24 25
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24 25
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24 25
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24 25
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24 25
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24 25
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24 25
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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 36
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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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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pw_std_psp8/Si.psp8, Psdj_nc_sr_04_pw_std_psp8/O.psp8"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = tmbt_1.abi, tmbt_2.abi, tmbt_3.abi, tmbt_4.abi
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#%% [files]
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#%% [paral_info]
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#%% max_nprocs = 64
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#%% nprocs_to_test = 64
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#%% [NCPU_64]
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#%% files_to_test = tmbt_4_MPI64.abo, 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
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#%% description = GW calculation for crystalline alpha-quartz. Sigma calculation
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#%%<END TEST_INFO>
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