mirror of https://github.com/abinit/abinit.git
99 lines
1.7 KiB
Plaintext
99 lines
1.7 KiB
Plaintext
# Crystalline silicon
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# Multiple datasets testing TB09+GW, the cd_use_tangrid and other related variables
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# This test goes also with test v6/t15 (mrgscr) and v6/t16
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ndtset 3
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#DATASET 1 : SCF calculation of the density
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tolvrs1 1.0d-16
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nstep1 15
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nband1 5
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#DATASET 2 : Generation of the KSS file
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tolwfr2 1.0d-16
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iscf2 -2
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nstep2 12
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nband2 18
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nbdbuf2 4
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getden2 1
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getwfk2 1
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istwfk2 *1
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# DATASET 3 : Calculation of screening on
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# a grid with custom imaginary freqs
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optdriver3 3
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gwcalctyp3 2
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istwfk3 *1
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getwfk3 2
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awtr3 1
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symchi3 1
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inclvkb3 2
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ecuteps3 1.0
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nband3 12
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spmeth3 1
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nomegasf3 250
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gw_frqre_tangrid3 1
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cd_max_freq3 100 eV
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cd_halfway_freq3 25 eV
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nfreqre3 5
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cd_customnimfrqs3 4
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nfreqim3 4
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cd_imfrqs3 0.1 0.5 1.0 5.0
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cd_full_grid 1
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# COMMON TO ALL DATASETS
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ecut 6
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ecutsm 0.5
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ecutwfn 6
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occopt 1
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enunit 1
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kptopt 1
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0
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diemac 12.0
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#Structure
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acell 3*10.2625546
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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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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-1/8 -1/8 -1/8
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1/8 1/8 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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#%% files_to_test =
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#%% t21.abo, tolnlines = 400, tolabs = 1.1e-2, tolrel = 4.0e-2, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 3
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#%% [extra_info]
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#%% authors = M. Stankovski
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#%% keywords = NC, GW
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#%% description = Test the cd_custom_imfrq, cd_imfrqs and cd_full_grid options
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#%%<END TEST_INFO>
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