mirror of https://github.com/abinit/abinit.git
215 lines
4.8 KiB
Plaintext
215 lines
4.8 KiB
Plaintext
#Definition of primitive cell
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#****************************
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acell 3*1.0616530850E+01
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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 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 0 0
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0.25 0.25 0.25
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ixc 3
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#Definition of the SCF procedure
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#*******************************
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nstep 100
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#Definition of the plane wave basis
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#**********************************
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ecut 2
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# ngkpt 4 4 4 # Parameters lead to too slow test case
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ngkpt 2 2 2
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#Miscellaneous
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#************
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prtvol 1
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nbdbuf 0
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d3e_pert1_dir 0 0 0 # For backward compatibility of tests only. Instead one should leave the default.
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d3e_pert2_dir 0 0 0 # For backward compatibility of tests only. Instead one should leave the default.
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d3e_pert3_dir 0 0 0 # For backward compatibility of tests only. Instead one should leave the default.
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d3e_pert1_atpol 1 1
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d3e_pert2_atpol 1 1
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d3e_pert3_atpol 1 1
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ndtset 7 # jdtset 1 2 3 4 5
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#ndtset 1 jdtset 5
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rfatpol 1 1
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rfdir 1 0 0
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#DATASET1 : scf calculation: GS WF in the BZ
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#********************************************
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prtden1 1
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kptopt1 1
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nshiftk1 4
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shiftk1 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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toldfe1 1.0d-10
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#DATASET2 : non scf calculation: GS WF in the whole BZ
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#*****************************************************
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getden2 1
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kptopt2 2
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nshiftk2 4
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shiftk2 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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iscf2 -2
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getwfk2 1
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tolwfr2 1.0d-18
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nband2 4
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#DATASET3 : ddk on the MP grid of k-points
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#*****************************************
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getwfk3 2
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rfelfd3 2
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tolwfr3 1.0d-18
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nband3 4
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kptopt3 2
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nshiftk3 4
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shiftk3 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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#DATASET4 : ddE + phonons on the MP grid of k-points
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#***************************************************
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prtden4 1
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getwfk4 2
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getddk4 3
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toldfe4 0.8d-10 # For portability concerns
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rfelfd4 3
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rfphon4 1
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nband4 4
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kptopt4 2
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nshiftk4 4
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shiftk4 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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nsym4 1
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#DATASET5 : 3DTE calculation
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#***************************
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getden5 1
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get1den5 4
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getwfk5 2
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get1wf5 4
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nband5 4
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kptopt5 2
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nshiftk5 4
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shiftk5 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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optdriver5 5
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d3e_pert1_elfd5 1
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d3e_pert1_phon5 1
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d3e_pert1_atpol5 1 1
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d3e_pert1_dir5 1 0 0
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d3e_pert2_elfd5 1
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d3e_pert2_dir5 1 0 0
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d3e_pert3_elfd5 1
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d3e_pert3_dir5 1 0 0
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#DATASET6 : 3DTE calculation with permutation of perturbations
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#*************************************************************
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#Warning : this is only for checking purposes. Not to be done in production.
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getden6 1
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get1den6 4
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getwfk6 2
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get1wf6 4
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nband6 4
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kptopt6 2
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nshiftk6 4
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shiftk6 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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optdriver6 5
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d3e_pert2_elfd6 1
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d3e_pert2_phon6 1
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d3e_pert2_atpol6 1 1
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d3e_pert2_dir6 1 0 0
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d3e_pert3_elfd6 1
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d3e_pert3_dir6 1 0 0
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d3e_pert1_elfd6 1
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d3e_pert1_dir6 1 0 0
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#DATASET7 : 3DTE calculation with further permutation of perturbations
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#*********************************************************************
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#Warning : this is only for checking purposes. Not to be done in production.
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getden7 1
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get1den7 4
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getwfk7 2
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get1wf7 4
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nband7 4
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kptopt7 2
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nshiftk7 4
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shiftk7 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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optdriver7 5
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d3e_pert3_elfd7 1
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d3e_pert3_phon7 1
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d3e_pert3_atpol7 1 1
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d3e_pert3_dir7 1 0 0
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d3e_pert1_elfd7 1
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d3e_pert1_dir7 1 0 0
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d3e_pert2_elfd7 1
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d3e_pert2_dir7 1 0 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/13al.3.hgh, PseudosHGH_pwteter/33as.5.hgh"
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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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#%% t83.abo, tolnlines = 25, tolabs = 1.100e-06, tolrel = 3.300e-04
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC, DFPT, NONLINEAR, MINIMAL
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#%% description =
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#%% AlAs (zinc-blende structure).
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#%% Compute different response functions, then
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#%% perform a computation of 3rd derivative of total energy.
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#%% (to be described in more detail)
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#%% topics = nonlinear
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#%%<END TEST_INFO>
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