mirror of https://github.com/abinit/abinit.git
89 lines
2.6 KiB
Plaintext
89 lines
2.6 KiB
Plaintext
# Test cprj_update_lvl and nloc_alg options (PAW, so useylm=1) on AlAs (optforces=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 7
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# Depending on "cprj_update_lvl" value, cprj are computed (instead of "propagated") in different places in the code:
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# place A : at the beginning of a run (gstate), or after the move of atoms (scfcv_core)
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# place B : after orthogonalization of wave-functions (vtowfk)
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# place C : before the subspace diagonalization of the hamiltonian (vtowfk)
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# place D : at the end of an iteration in CG algorithm (cgwf_cprj)
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# place E : at the beginning of CG algorithm (cgwf_cprj)
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cprj_update_lvl7 4 # A
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cprj_update_lvl6 3 # A + B (default value)
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cprj_update_lvl5 2 # A + C
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cprj_update_lvl4 1 # A + B + C
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cprj_update_lvl3 -1 # A + B + C + D (for debugging only, poor performance)
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cprj_update_lvl2 -2 # A + B + C + D + E (for debugging only, poor performance)
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cprj_in_memory 2
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cprj_in_memory1 0 # "cprj in memory" implementation is disabled, use of the native implementation instead
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optforces 2
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optstress 1
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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 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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# 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 = t73.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 cprj_update_lvl options give the correct energy.
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#%% Compute forces and stress at the end of the run.
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#%%<END TEST_INFO>
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