mirror of https://github.com/abinit/abinit.git
111 lines
2.8 KiB
Plaintext
111 lines
2.8 KiB
Plaintext
# Silicon structure
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acell 10.263 10.263 10.263
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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 2
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xred 0.00 0.00 0.00
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0.25 0.25 0.25
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ntypat 1
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typat 1 1
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znucl 14.00
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# Parallelism options
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paral_kgb 0
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# paral_kgb 1
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# npband 1
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# npfft 1
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# np_spkpt 2
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# nproc 2
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# Parameters common to all runs
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ecut 4.00
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ecutsigx 1.49923969
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ecuteps 1.49923969
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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 20
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enunit 2
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ndtset 3
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# Self-consistent run to get the density
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toldfe1 1.0d-8
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nband1 10
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gwpara 2
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symsigma 0
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# Calculation of the dielectric matrix - iteration 1
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# localrdwf2 0 # testing localdrwf=0 in parallel
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optdriver2 3
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gwcalctyp2 2
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getwfk2 1
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nband2 10
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ecutwfn2 1.49923969E+00 Hartree
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nfreqim2 4
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nfreqre2 8
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freqremax2 1.
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# Calculation of the noPPM GW corrections - iteration 1
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# localrdwf3 0 # testing localdrwf=0 in parallel
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optdriver3 4
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gwcalctyp3 2
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getwfk3 1
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getscr3 2
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nband3 10
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ecutwfn3 1.49923969E+00 Hartree
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gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy
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#Common to all model GW calculations
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rhoqpmix 0.5
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nkptgw 8
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kptgw
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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bdgw
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1 8
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1 8
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1 8
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1 8
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1 8
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1 8
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1 8
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1 8
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.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
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#%% max_nprocs = 4
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#%% [NCPU_1]
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#%% files_to_test = t74_MPI1.abo, tolnlines= 16, tolabs= 1.1e-3, tolrel= 2.0e-2
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#%% [NCPU_2]
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#%% files_to_test = t74_MPI2.abo, tolnlines= 16, tolabs= 1.1e-3, tolrel= 2.0e-2
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#%% [NCPU_4]
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#%% files_to_test = t74_MPI4.abo, tolnlines= 16, tolabs= 1.1e-3, tolrel= 2.0e-2
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#%% [extra_info]
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#%% keywords = NC, GW
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#%% authors = F. Bruneval
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#%% description =
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#%% Si, Bulk, 2 atoms, parallelism over k-points for the WFK file creation
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#%% parallelism over bands for GW without PPM
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#%%<END TEST_INFO>
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