mirror of https://github.com/abinit/abinit.git
111 lines
2.2 KiB
Plaintext
111 lines
2.2 KiB
Plaintext
# NaCl molecule in a big box
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# test of the 3-rd order response function with only 1 k-point
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# (line of k-point and full mesh commented for testing purpose).
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ndtset 5 #15
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udtset 1 5 #3 5
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#convergence parameters
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ecut 10
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nband 4
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toldff 1.0d-8
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nstep 10
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ixc 3
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diemac 2
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#box
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acell 20 10 10
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rprim 1 0 0 0 1 0 0 0 1
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#atoms
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natom 2
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ntypat 2
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znucl 11 17
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typat 1 2
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xcart -1.25 0.0 0.0
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1.25 0.0 0.0 Angstrom
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#k-point mesh
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kptopt 2
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nshiftk 1
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shiftk 0.0 0.0 0.0
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#first dataset : only 1 k-point
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ngkpt1? 1 1 1
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#second dataset : line of k-points
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#ngkpt2? 2 1 1
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#third dataset : full mesh k-point
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#ngkpt3? 2 2 2
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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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toldfe?1 1.0d-12
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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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iscf?2 -2
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getwfk?2 -1
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tolwfr?2 1.0d-22
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nband?2 4
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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-22
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nband?3 4
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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-12
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rfelfd?4 3
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nband?4 4
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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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nband?5 4
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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_pert2_elfd?5 1
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d3e_pert3_elfd?5 1
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nbdbuf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/11na.pspnc, PseudosTM_pwteter/17cl.pspnc"
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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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#%% t65.abo, tolnlines = 2, tolabs = 6.0e-5, tolrel = 1.0, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = S. Le Roux
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#%% keywords = NC, DFPT
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#%% description =
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#%% NaCl Molecule in a big box
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#%% 3DTE calculation with only one k-point
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#%% topics = nonlinear
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#%%<END TEST_INFO>
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