mirror of https://github.com/abinit/abinit.git
89 lines
1.5 KiB
Plaintext
89 lines
1.5 KiB
Plaintext
# HF in GW code with the miniBZ integration of the coulomb singularity
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ndtset 4
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ecut 12
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ecutsigx 8
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nshiftk 1
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shiftk 3*0.
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ngkpt 3*2
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istwfk *1
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symsigma 1
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gwcalctyp 5
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ixc_sigma 40
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nkptgw 3
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kptgw
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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bdgw 1 8 1 8 1 8
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#################
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### DATASET 1 ###
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#################
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tolwfr 1e-16
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nbdbuf 4
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#################
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### DATASET 2 ###
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#################
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optdriver2 4
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getwfk2 1
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gw_icutcoul2 16
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#################
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### DATASET 3 ###
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#################
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optdriver3 4
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getwfk3 1
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gw_icutcoul3 15
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rcut3 8.
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#################
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### DATASET 4 ###
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#################
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optdriver4 4
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getwfk4 1
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gw_icutcoul4 14
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rcut4 8.
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# Definition of the unit cell: fcc
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acell 3*10.217
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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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nband 12
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# Definition of the atom types
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ntypat 1
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znucl 14
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# Definition of the atoms
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natom 2
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typat 1 1
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xred
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0.0 0.0 0.0
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0.25 0.25 0.25
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Si-GGA.psp8"
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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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#%% t31.abo, tolnlines = 66, tolabs = 0.15, tolrel = 4.0e-2;
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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 = NC, GW
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#%% description =
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#%% HF in GW code with the miniBZ integration of the coulomb singularity
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#%%<END TEST_INFO>
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