mirror of https://github.com/abinit/abinit.git
113 lines
2.8 KiB
Plaintext
113 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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symmorphi 0
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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
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ecuteps 5.62214883E-01
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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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nbdbuf 5
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# Calculation of the static dielectric matrix
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# Dummy calculation to cheap on abinit! HF does not need screening!
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optdriver2 3
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gwcalctyp2 25
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getwfk2 1
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nband2 5
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awtr2 0 # Note : the default awtr 1 is better
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symsigma 0
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# Calculation of the HF corrections - iteration 1
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optdriver3 4
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gwcalctyp3 25
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getwfk3 1
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getscr3 2
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getqps3 -1
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nband3 12
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gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy
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# Calculation of the HF corrections - iteration 2
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optdriver4 4
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gwcalctyp4 25
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getwfk4 1
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getscr4 2
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getqps4 -1
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nband4 12
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gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
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# Calculation of the HF corrections - iteration 3
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optdriver5 4
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gwcalctyp5 25
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getwfk5 1
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getscr5 2
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getqps5 -1
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nband5 12
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gw_icutcoul5 3 # old deprecated value of icutcoul, only used for legacy
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#Common to all HF calculations
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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 12
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1 12
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1 12
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1 12
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1 12
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1 12
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1 12
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1 12
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ixc_sigma 40
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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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#%% files_to_test =
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#%% t87.abo, tolnlines = 18, tolabs = 1.010e-03, tolrel = 1.400e-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 self-consistent HF (3 iterations).
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#%%<END TEST_INFO>
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