mirror of https://github.com/abinit/abinit.git
84 lines
1.8 KiB
Plaintext
84 lines
1.8 KiB
Plaintext
# Test ABINIT --> LOBSTER converter. See description in TEST_INFO section.
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ndtset 3
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# valid for all datasets
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ecut 6
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pawecutdg 12
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tolwfr 1.0d-12
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nband 8
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0.0 0.0 0.0
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#kptopt 3
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#istwfk *1
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#nshiftk 4
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#shiftk 0.5 0.5 0.5
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# 0.5 0.0 0.0
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# 0.0 0.5 0.0
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# 0.0 0.0 0.5
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############################
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# Dataset 1: SCF run
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# Standard run with symmetries and time-reversal symmetry
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# for special k-points (istwfk)
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############################
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prtwf_full1 1
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############################
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# Dataset 2:
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# invoke ABINIT --> LOBSTER converter
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# Read previous WFK in IBZ and use symmetries
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# to produce new WFK in full BZ with istwfk == 1
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############################
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optdriver2 8
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wfk_task2 "wfk_fullbz"
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getwfk2 -1 # Read WKF in the IBZ
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############################
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# Dataset 3: read WFK of dataset 2
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############################
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#getden3 1
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getwfk3 -1
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#getwfk3 1
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istwfk3 *1
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kptopt3 3
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# Si in diamond structure
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acell 3*10.25
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rprim
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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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natom 2
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ntypat 1
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typat 2*1
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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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znucl 14.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Si-LDA.paw"
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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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#%% t36.abo, tolnlines = 6, tolabs = 1.100e-03, tolrel = 3.000e-03;
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = PAW, LOBSTER, MINIMAL
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#%% description =
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#%% Si in diamond structure. Test ABINIT --> LOBSTER converter.
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#%% The first dataset performs a standard SCF run with symmetries.
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#%% The second dataset calls the converter to generate a new WFK in the
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#%% full BZ with istwfk==1. The third dataset reads the WFK in the full BZ
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#%% and it's expected to exit after the first iteration since wavefunctions
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#%% are already converged.
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#%%<END TEST_INFO>
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