mirror of https://github.com/abinit/abinit.git
142 lines
3.2 KiB
Plaintext
142 lines
3.2 KiB
Plaintext
#test GaAs crystal, with small ecut.
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#note that localrdwf=1
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ndtset 5
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#DATASET 1 : SC run with 2 kpoints
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prtden1 1
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nqpt1 0
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nkpt1 2
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kptopt1 1
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tolwfr1 1.0d-22
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#DATASET 2 : NSC run with 16 kpoints, without q-wavevector shift
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iscf2 -2
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nqpt2 0
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getwfk2 1
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getden2 1
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tolwfr2 1.0d-22
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#DATASET 3 : ddk perturbation (all directions are needed in order
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#run dataset 5)
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getwfk3 2
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iscf3 -3
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nqpt3 1
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qpt3 0.0d0 0.0d0 0.0d0
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rfdir3 1 1 1
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rfelfd3 2
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tolwfr3 1.0d-22
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#DATASET 4 : phonon and electric field perturbations
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diemix4 0.7
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diemac4 1.0
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getddk4 3
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getwfk4 2
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nqpt4 1
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qpt4 0.0d0 0.0d0 0.0d0
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rfatpol4 1 2
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rfdir4 1 1 1
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rfelfd4 3
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rfphon4 1
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tolwfr4 1.0d-16
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prepanl4 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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kptopt5 2
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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_pert2_elfd5 1
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d3e_pert3_elfd5 1
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#Common data
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nkpt 16
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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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kptopt 2
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acell 3*10.60
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amu 69.72 74.9216
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ecut 1.00
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getden 0
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ixc 3
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localrdwf 1
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natom 2 nband 4 nbdbuf 0
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nstep 40
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nsym 24 ntypat 2
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occopt 1
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paral_kgb 0
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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symrel 1 0 0 0 1 0 0 0 1
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0 1 -1 1 0 -1 0 0 -1
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0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0
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0 1 0 0 0 1 1 0 0
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1 0 -1 0 0 -1 0 1 -1
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0 -1 0 1 -1 0 0 -1 1
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-1 0 1 -1 1 0 -1 0 0
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0 0 1 1 0 0 0 1 0
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0 0 -1 0 1 -1 1 0 -1
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1 -1 0 0 -1 1 0 -1 0
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-1 1 0 -1 0 0 -1 0 1
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1 0 -1 0 1 -1 0 0 -1
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0 1 0 1 0 0 0 0 1
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-1 0 1 -1 0 0 -1 1 0
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0 -1 0 0 -1 1 1 -1 0
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-1 1 0 -1 0 1 -1 0 0
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1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1
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0 0 1 0 1 0 1 0 0
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0 -1 1 1 -1 0 0 -1 0
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-1 0 0 -1 1 0 -1 0 1
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1 0 0 0 0 1 0 1 0
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0 1 -1 0 0 -1 1 0 -1
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xred 3*0.00d0 3*0.25d0
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timopt 2
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tnons 72*0.0
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typat 1 2
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znucl 31 33
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pp_dirpath "$ABI_PSPDIR"
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pseudos "31ga.SGS_mod, 33as.SGS_mod"
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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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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4, 10
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#%% max_nprocs = 10
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#%% [NCPU_1]
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#%% files_to_test = t54_MPI1.abo, tolnlines= 1, tolabs= 1.1e-7, tolrel= 1.1e-4, fld_options = -medium
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#%% [NCPU_2]
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#%% files_to_test = t54_MPI2.abo, tolnlines= 1, tolabs= 1.1e-7, tolrel= 1.1e-4, fld_options = -medium
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#%% [NCPU_4]
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#%% files_to_test = t54_MPI4.abo, tolnlines= 1, tolabs= 1.1e-7, tolrel= 1.1e-4, fld_options = -medium
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#%% [NCPU_10]
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#%% files_to_test = t54_MPI10.abo, tolnlines= 1, tolabs= 1.1e-7, tolrel= 1.1e-4, fld_options = -medium
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#%% [extra_info]
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#%% keywords = NC, DFPT, NONLINEAR
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#%% authors = Unknown
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#%% description =
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#%% GaAs in zinc-blende structure; GS and RF calculation
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#%% (similar to test v2 #30, except that only two q points are
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#%% considered) the 5-th dataset compute 3DTE.
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#%% localrdwf=1
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#%% Also check parallelism for Raman calculations.
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#%% topics = nonlinear
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#%%<END TEST_INFO>
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