mirror of https://github.com/abinit/abinit.git
142 lines
2.7 KiB
Plaintext
142 lines
2.7 KiB
Plaintext
# beta-SiC
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#
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ndtset 6
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# DATASET 1 : density + WFK
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nband1 20
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# DATASET 2 : SCR
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symchi2 1
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optdriver2 3
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awtr2 1
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nband2 20
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ecuteps2 5.
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ecutwfn2 16
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inclvkb2 2
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getwfk2 -1
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gwcomp2 0
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# DATASET 3 : SIG
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optdriver3 4
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symsigma3 1
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nband3 20
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ecutsigx3 8.
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ecutwfn3 16
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getwfk3 -2
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getscr3 -1
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gwcomp3 0
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nkptgw3 2
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kptgw3 0. 0. 0. 0.5 0.5 0.
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bdgw3 2 4 5 5
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gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy
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# DATASET 4 : SIG
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optdriver4 4
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symsigma4 1
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nband4 20
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ecutsigx4 8.
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ecutwfn4 8.
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getwfk4 -3
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getscr4 -2
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gwcomp4 1 # Switching on the closure trick
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gwencomp4 1.2
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nkptgw4 2
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kptgw4 0. 0. 0. 0.5 0.5 0.
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bdgw4 2 4 5 5
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gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
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# DATASET 5 : SCR
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symchi5 1
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optdriver5 3
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awtr5 1
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nband5 20
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ecuteps5 5.
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ecutwfn5 16
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inclvkb5 2
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getwfk5 -4
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gwcomp5 1 # Switching on the closure trick
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gwencomp5 1.2
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# DATASET 6 : SIG
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symsigma6 1
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optdriver6 4
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nband6 20
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ecutsigx6 8.
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ecutwfn6 16
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getwfk6 -5
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getscr6 -1
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gwcomp6 1 # Switching on the closure trick
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gwencomp6 1.2
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nkptgw6 2
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kptgw6 0. 0. 0. 0.5 0.5 0.
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bdgw6 2 4 5 5
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gw_icutcoul6 3 # old deprecated value of icutcoul, only used for legacy
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#### Common to all datasets ####
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#
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# printing options
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prtden 0
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#prtwf 0
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prtvol 1
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enunit 1
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# atomic types
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natom 2
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ntypat 2
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znucl 14 6
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typat 1 2
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# k-points parameters
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ngkpt 4 4 4
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shiftk 0. 0. 0.
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istwfk 8*1
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# cut-off
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ecut 12.
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# SCF parameters
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#toldfe 1.d-7
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tolwfr 1.d-9
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nstep 50
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#geometry
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acell 3*8.155
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rprim 0. 0.5 0.5
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0.5 0. 0.5
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0.5 0.5 0.
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# atomic positions
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xred
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0.0000 0.0000 0.0000
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0.2500 0.2500 0.2500
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# XC potential
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ixc 7
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc, PseudosTM_pwteter/6c.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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#%% t69.abo, tolnlines = 15, tolabs = 1.010e-03, tolrel = 7.000e-03, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, GW
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#%% description =
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#%% Beta-SiC
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#%% Calculation of the GW corrections with extrapolar approximation and in-core solution.
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#%% Similar to t65, the main difference is that symmetries are used both in chi0 and sigma and also
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#%% the extrapolar term is symmetrized. Using a larger G-sphere for wavefunctions wrt t65 in order to
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#%% reduce the number of G1-G2 vectors falling outside the "ecutwfn" sphere (see completchi0_deltapart.F90).
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#%% topics = GW
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#%%<END TEST_INFO>
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