mirror of https://github.com/abinit/abinit.git
91 lines
1.9 KiB
Plaintext
91 lines
1.9 KiB
Plaintext
# Test cprj_update_lvl and nloc_alg options (PAW, so useylm=1) on AlAs, with istwfk>=2
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nonlop_ylm_count 1 # enable nonlop counting
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fft_count 1 # enable fft counting
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ndtset 12
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cprj_in_memory1 2
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cprj_in_memory2 2
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cprj_in_memory3 2
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cprj_in_memory4 2
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cprj_in_memory5 2
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cprj_in_memory6 2
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cprj_in_memory7 2
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cprj_in_memory8 2
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cprj_in_memory9 2
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nloc_alg1 2
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nloc_alg2 3
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nloc_alg3 4
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nloc_alg4 5
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nloc_alg5 6
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nloc_alg6 7
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nloc_alg7 8
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nloc_alg8 9
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nloc_alg9 10
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nloc_alg10 2
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nloc_alg11 3
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nloc_alg12 4
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# Elementary cell
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#*********************************
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acell 3*10.64
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rprim 0.0 0.4 0.5 # slightly distorted cell, so the stress is properly tested
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0.5 0.0 0.5
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0.5 0.5 0.1
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# Atoms
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#***********************
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natom 2
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ntypat 2
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znucl 13 33
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typat 1 2
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xred 0.00 0.00 0.00
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0.24 0.25 0.26 # To have non-zero forces, so they are properly tested too
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# SCF procedure
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#*******************************
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tolvrs 1.0d-12
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nstep 5 # In order to have a fix number of iterations
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# Bands
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#*******************************
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occopt 1
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nband 4
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# Plane wave basis set
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#**************************************
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ecut 3.5
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ecutsm 0
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pawecutdg 7
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# K point grid
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#**************************************
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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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# Ground state computation
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kptopt 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pw_std/Al.xml, As.LDA_PW-JTH_sp.xml"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% need_cpp_vars = HAVE_FFTW3
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#%% [files]
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#%% files_to_test = t72.abo, tolnlines=0, tolabs=0.000e+00, tolrel=0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = L. Baguet
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#%% keywords = PAW
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#%% description = Quick test on AlAs (PAW) to check that different nloc_alg options give the correct energy.
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#%% Case istwfk>=2.
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#%%<END TEST_INFO>
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