mirror of https://github.com/abinit/abinit.git
98 lines
2.3 KiB
Plaintext
98 lines
2.3 KiB
Plaintext
# Aluminium structure
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acell 7.652 7.652 7.652
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rprim 0.00 0.50 0.50
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0.50 0.00 0.50
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0.50 0.50 0.00
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natom 1
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xred 0.00 0.00 0.00
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ntypat 1
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typat 1
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znucl 13.00
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occopt 3
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tsmear 0.05
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# Parameters common to all runs
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kptopt 1
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0.00 0.00 0.00
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istwfk 8*1
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nstep 100
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enunit 2
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ndtset 4
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ecut 6.0
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ecutwfn 6.0
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ecutsigx 3.70827987
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ecuteps 2.7
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gwpara 1 # gwpara 2 is much better
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# Self-consistent run to get the WFK file
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tolwfr1 1.00d-10
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nband1 35
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nbdbuf1 5
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# Calculation of the dielectric matrix
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optdriver2 3
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gwcalctyp2 2
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getwfk2 1
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nband2 20
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nfreqim2 4
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nfreqre2 5
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freqremax2 1.
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awtr2 0 # Note : the default awtr 1 is better
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symchi 0 # Note : the default symchi 1 is better
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symsigma 0 # Note : the default symsigma 1 is better
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# Calculation of the GW corrections with PPM
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optdriver3 4
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gwcalctyp3 0
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getwfk3 1
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getscr3 2
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nband3 30
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nkptgw3 2
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kptgw3 0.00 0.00 0.00
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0.50 0.50 0.00
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bdgw3 1 1
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1 2
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gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy
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# Calculation of the GW corrections without PPM
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optdriver4 4
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gwcalctyp4 2
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getwfk4 1
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getscr4 2
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nband4 30
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nkptgw4 2
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kptgw4 0.00 0.00 0.00
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0.50 0.50 0.00
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bdgw4 1 2
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1 2
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gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/13al.pspnc"
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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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#%% t85.abo, tolnlines = 10, tolabs = 1.100e-03, tolrel = 2.000e-03
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = F. Bruneval.
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#%% keywords = GW
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#%% description =
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#%% Al FCC, in primitive cell (1 atom/cell).
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#%% Test GW calculation with and without plasmon-pole model for a metal.
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#%% topics = GW
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#%%<END TEST_INFO>
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