mirror of https://github.com/abinit/abinit.git
102 lines
2.4 KiB
Plaintext
102 lines
2.4 KiB
Plaintext
# Test for closure trick
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# to speed up the convergence on the number of bands
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# for GW calculations in metals.
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# Au bulk
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ndtset 4
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#prtvol -1 #debugging
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#Dataset1 SCF
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iprcel1 45 # to speed up SCF convergence
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nstep1 10 # 10 steps is enough to converge
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tolvrs1 1.0d-5 # this is too low
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getwfk1 0
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getden1 0
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#Dataset2 WFK
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iscf2 -2 # Non self-consistent calculation
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nstep2 10
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tolwfr2 1.0d-5 # this is too low
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nband2 10 # a few bands just for this test
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getwfk2 1
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getden2 1
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#Dataset3 SCR
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optdriver3 3 # screening calculation
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inclvkb3 0 # do not include VKB
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#fftgw3 11 #
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ecutwfn3 5.0 # too low ecut
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ecuteps3 1.0 # this is also too low
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getwfk3 2 #
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nband3 10
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awtr3 1
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symchi3 1 #use symmetries
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#Dataset4 Sigma
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optdriver4 4 # Sigma calculation
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ecutwfn4 5.0 # this is too low
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ecutsigx4 5.0 # this is too low
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nband4 10
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symsigma4 1 # use symmetries
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getwfk4 2
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getscr4 3
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nkptgw4 1 # apply correction to the Gamma point
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kptgw4 0.0000 0.0000 0.0000
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bdgw4 1 10 # States with same character have to be included if symsigma=1
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gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
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# Closure-trick
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gwcomp 1 # Switching on the closure trick
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gwencomp 2
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#Definition of the planewave basis set
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ecut 5 #This is too low
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# occupation option
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occopt 7
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tsmear 0.005
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# k-point sampling
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kptopt 1
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istwfk 3*1
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ngkpt 2 2 2 #This is too low
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nshiftk 1
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shiftk 0.0 0.0 0.0
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acell 3*7.71
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rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Definition of the atom types
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ntypat 1 # There is 1 type of atom
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znucl 79 # Au
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#Definition of the atoms
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natom 1
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typat 1
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xred
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0.00000000000 0.00000000000 0.00000000000 # Au
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/79au.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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#%% t72.abo, tolnlines = 4, tolabs = 1.001e-03, tolrel = 1.500e-01, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 3
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#%% [extra_info]
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#%% authors = T. Rangel
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#%% keywords = NC, GW, MINIMAL
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#%% description =
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#%% Extrapolar approximation for GW calculations on metals. Norm-conserving.
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#%% PRB 78, 085125 (2008)
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#%%<END TEST_INFO>
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