mirror of https://github.com/abinit/abinit.git
135 lines
3.1 KiB
Plaintext
135 lines
3.1 KiB
Plaintext
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nsym 1
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ixc 0
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nsppol 1
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ndtset 15 udtset 3 5
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#Definition of lattice parameters
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#********************************
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acell 8 5 5
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xcart1? -1 0 0 1 0 0
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xcart2? -0.99 0 0 1 0 0
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xcart3? -1.01 0 0 1 0 0
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ntime 100
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nshiftk 1
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shiftk 0.5 0.5 0.5
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ngkpt 10 1 1
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kptopt 2
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#Definition of atomic positions and types
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#*************************************
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natom 2
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ntypat 1
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typat 2*1
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znucl 2.0
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occopt 1
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# occ 32*1 #not needed when occopt 1
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nband 2 #in case occopt 1 nband is simple scalar; if I put nband 8 the DS5 crashes
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#Parameters of the SCF cycles
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#****************************
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nstep 100
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#Plane wave basis
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#*********************************
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ecut 17.0
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diemac 1.0d0
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diemix 1/3
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ecutsm 0.5
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dilatmx 1.05
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#DATASET1 : scf calculation: GS WF in the BZ
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#********************************************
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prtden?1 1
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kptopt?1 1
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tolwfr?1 1.0d-20
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#DATASET2 : non scf calculation: GS WF in the whole BZ
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#*****************************************************
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getden?2 -1
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kptopt?2 2
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iscf?2 -2
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getwfk?2 -1
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tolwfr?2 1.0d-20
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#DATASET3 : ddk on the MP grid of k-points
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#*****************************************
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getwfk?3 -1
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rfelfd?3 2
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tolwfr?3 1.0d-20
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kptopt?3 2
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#DATASET4 : ddE on the MP grid of k-points
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#*****************************************
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prtden?4 1
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getwfk?4 -2
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getddk?4 -1
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rfphon?4 1
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tolvrs?4 1.0d-14
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rfelfd?4 3
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kptopt?4 2
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prepanl?4 1
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#DATASET5 : 3DTE calculation
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#***************************
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getden?5 -4
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get1den?5 -1
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getwfk?5 -3
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get1wf?5 -1
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kptopt?5 2
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optdriver?5 5
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d3e_pert1_elfd?5 1
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d3e_pert1_phon?5 1
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d3e_pert1_atpol?5 1 1
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d3e_pert1_dir?5 1 0 0
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d3e_pert2_elfd?5 1
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d3e_pert2_dir?5 1 0 0
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d3e_pert3_elfd?5 1
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d3e_pert3_dir?5 1 0 0
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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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pp_dirpath "$ABI_PSPDIR"
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pseudos "02he.bare"
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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_MPI_IO_DEFAULT
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#%% [files]
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#%% files_to_test =
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#%% t66.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% [paral_info]
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#%% max_nprocs = 5
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC, DFPT
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#%% description =
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#%% He dimer, with bare pseudopotential ixc=0
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#%% Compute Raman intensity, showing essentially perfect agreement
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#%% between DFPT and finite-differences, when the number of k points
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#%% is extended to infinity.
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#%% The present test use ngkpt 10 1 1, giving DFPT: 0.039868
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#%% Finite-differences: 1.6318415296 - 1.6216781815 = 0.0101633077
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#%% to be divided by 0.02 (the difference in xcart) and 4pi => 0.040439
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#%% Going to ngkpt 80 1 1, gives:
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#%% DFPT: 0.040052
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#%% Finite-differences: 0.040054
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#%% The DFPT with ngkpt 320 1 1 gives 0.040055.
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#%% topics = nonlinear
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#%%<END TEST_INFO>
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