mirror of https://github.com/abinit/abinit.git
107 lines
2.5 KiB
Plaintext
107 lines
2.5 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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# Parameters common to all runs
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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 5
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ecut 6.0
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ecutwfn 6.0
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ecutsigx 3.56069426E+00 Hartree
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ecuteps 2.1
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# Self-consistent run to get the density
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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 static dielectric matrix
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optdriver2 3
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gwcalctyp2 7
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getwfk2 1
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nband2 16
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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 HF corrections
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optdriver3 4
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gwcalctyp3 5
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ixc_sigma3 40
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getwfk3 1
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getscr3 2
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nband3 5
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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 4 5
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4 5
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gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy
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# Calculation of the SEX corrections
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optdriver4 4
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gwcalctyp4 6
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getwfk4 1
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getscr4 2
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nband4 5
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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 4 5
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4 5
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gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
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# Calculation of the COHSEX corrections
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optdriver5 4
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gwcalctyp5 7
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getwfk5 1
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getscr5 2
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nband5 5
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nkptgw5 2
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kptgw5 0.00 0.00 0.00
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0.50 0.50 0.00
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bdgw5 4 5
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4 5
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gw_icutcoul5 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/14si.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% need_cpp_vars =
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#%% [files]
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#%% files_to_test =
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#%% t86.abo, tolnlines = 12, tolabs = 1.010e-03, tolrel = 4.000e-02
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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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#%% Si FCC, in primitive cell (2 atoms/cell).
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#%% Test HF, SEX, and COHSEX calculations.
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#%%<END TEST_INFO>
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