mirror of https://github.com/abinit/abinit.git
95 lines
2.2 KiB
Plaintext
95 lines
2.2 KiB
Plaintext
# Crystalline alpha-quartz.
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# GW calculations with istwfk /= 1 and NC pseudopotentials with multiple projectors.
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ndtset 3
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#istwfk *1
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ecut 12 #35
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ecutwfn 12 #35
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ecutsigx 12 #35
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# DATASET 1 : WFK calculation
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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-12
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# DATASET 2: screening calculation
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optdriver2 3
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getwfk2 -1
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ecuteps2 1.1
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nband2 50
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#inclvkb2 0
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inclvkb2 2 # TODO
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# DATASET 3: sigma calculation
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optdriver3 4
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symsigma3 1
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getwfk3 -2
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getscr3 -1
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nband3 50
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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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#################### COMMON PART #########################
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nstep 20
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diemac 4.0
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tolvrs 1d-10
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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 because we want k = G0/2
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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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#%% [files]
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#%% files_to_test =
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#%% t40.abo, tolnlines = 25, tolabs = 1.010e-03, tolrel = 6.000e-03, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 6
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, psp8, GW
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#%% description =
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#%% Crystalline alpha-quartz
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#%% GW calculations with istwfk /= 1 and NC pseudopotentials with multiple projectors.
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#%%<END TEST_INFO>
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