mirror of https://github.com/abinit/abinit.git
159 lines
2.9 KiB
Plaintext
159 lines
2.9 KiB
Plaintext
# Molecule Na_2
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#
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ndtset 6
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symsigma 0
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####################################
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# DATASET 1: DFT SCF
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####################################
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toldfe1 1.d-6
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prtden1 1
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####################################
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# DATASET 2: WFK creation
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####################################
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getden2 -1
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prtden2 1
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nband2 15
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nbdbuf2 3
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iscf2 -3
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tolwfr2 1.d-10
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####################################
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# DATASET 3: screening
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####################################
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getwfk3 2
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optdriver3 3
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gwcalctyp3 28
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gwpara3 2
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gwcomp3 1
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gwencomp3 0.10
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gwmem3 00
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nband3 12
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ecuteps3 0.20
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ecutwfn3 6.
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ppmfrq3 0.5
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inclvkb3 0
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gw_icutcoul3 0
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rcut3 10.5
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####################################
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# DATASET 4: sigma
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####################################
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getwfk4 2
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getscr4 3
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optdriver4 4
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gwcalctyp4 28
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gwpara4 2
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gwcomp4 1
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gwencomp4 0.10
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gwmem4 00
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nband4 12
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ecuteps4 0.20
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ecutwfn4 6.
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ecutsigx4 6.
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gw_icutcoul4 0
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rcut4 10.5
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nkptgw4 1
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kptgw4 0. 0. 0.
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bdgw4 1 10
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###################################
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# DATASET 5: screening
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####################################
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getwfk5 2
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getqps5 4
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optdriver5 3
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gwcalctyp5 18
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gwpara5 2
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gwcomp5 1
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gwencomp5 0.10
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gwmem5 00
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nband5 12
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ecuteps5 0.20
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ecutwfn5 6.
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ppmfrq5 0.5
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inclvkb5 0
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gw_icutcoul5 0
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rcut5 10.5
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####################################
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# DATASET 6: sigma
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####################################
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getwfk6 2
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getscr6 5
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getqps6 4
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optdriver6 4
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gwcalctyp6 18
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gwpara6 2
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gwcomp6 1
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gwencomp6 0.10
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gwmem6 00
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nband6 12
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ecuteps6 0.20
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ecutwfn6 6.
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ecutsigx6 6.
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gw_icutcoul6 0
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rcut6 10.5
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nkptgw6 1
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kptgw6 0. 0. 0.
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bdgw6 1 10
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####################################
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# Common data
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####################################
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enunit 1
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#prtwf 0
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ntypat 1
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znucl 11
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typat 1 1
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ecut 6.
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ngkpt 1 1 1
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shiftk 0. 0. 0.
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istwfk 1
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natom 2
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acell 3*30.
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rprim 0. 0.5 0.5 0.5 0. 0.5 0.5 0.5 0.
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xcart 3.00 0. 0. -3.00 0. 0.
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ixc 7
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paral_kgb 0
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nstep 50
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/11na.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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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4, 10
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#%% max_nprocs = 10
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#%% [NCPU_1]
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#%% files_to_test = t75_MPI1.abo, tolnlines= 32, tolabs= 1.1e-3, tolrel= 1.1
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#%% [NCPU_2]
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#%% files_to_test = t75_MPI2.abo, tolnlines= 32, tolabs= 1.1e-3, tolrel= 1.1
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#%% [NCPU_4]
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#%% files_to_test = t75_MPI4.abo, tolnlines= 32, tolabs= 1.1e-3, tolrel= 1.1
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#%% [NCPU_10]
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#%% files_to_test = t75_MPI10.abo, tolnlines= 32, tolabs= 1.1e-3, tolrel= 1.1
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#%% [extra_info]
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#%% keywords = GW, NC
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#%% authors = F. Bruneval
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#%% description = Na2, Molecule, 2 atoms, parallelism over bands for scfGW with a cutoffed interaction
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#%%<END TEST_INFO>
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