mirror of https://github.com/abinit/abinit.git
109 lines
2.7 KiB
Plaintext
109 lines
2.7 KiB
Plaintext
# Crystalline alpha-quartz
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# Calculation of the GW corrections with non-symmorphic operations, with
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# a non-ordered set of atoms
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ndtset 3
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# DATASET 1 : KSS calculations using also symmorphic operations
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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-10
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istwfk1 *1
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# DATASET 2 : screening calculation
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optdriver2 3
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symchi2 1
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getwfk2 -1
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ecutwfn2 6
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ecuteps2 1.1
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fftgw2 11
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nband2 50
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inclvkb2 0 # Disable [Vnl, r] to reduce wall time.
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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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ppmodel3 1
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ecutsigx3 6
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ecutwfn3 6
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fftgw3 11
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nband3 50
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nkptgw3 1
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kptgw3 0.0 0.0 1/4
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bdgw3 24 25
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zcut3 0.1 eV
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gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy
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#################### COMMON PART #########################
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# number of self-consistent field steps
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nstep 20
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diemac 4.0
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#tolvrs 1d-5
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# energy cutoff [Ha]:
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ecut 6
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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 3 3 2
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nshiftk 1
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shiftk 0.0 0.0 0.5
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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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# Chose an arbitrary order
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typat 2 1 2 2 1 1 2 2 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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#With respect to test v6#98, translate all atoms by 0.5 0.25 0.5
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xred 0.915 0.522 0.620 #O
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0.965 0.250 0.500 #Si
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-0.643 -0.165 0.9533333333333333 #O
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0.772 0.665 0.0466666666666666 #O
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0.500 0.715 0.1666666666666666 #Si
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-0.965 -0.215 0.8333333333333333 #Si
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-0.772 0.393 0.2866666666666666 #O
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0.643 -0.022 -0.620 #O
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-0.915 0.107 0.7133333333333333 #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 "PseudosTM_pwteter/14si.pspnc, 08o_001023.pspfhi"
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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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#%% t08.abo, tolnlines = 23, tolabs = 2.0e-3, tolrel = 6.0e-3, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords = NC, GW
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#%% description =
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#%% Crystalline alpha-quartz
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#%% Calculation of the GW corrections with non-symmorphic operations,
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#%% but with a set of translated atoms. Norm-conserving case.
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#%% Similar to v6#97.
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#%%<END TEST_INFO>
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