mirror of https://github.com/abinit/abinit.git
106 lines
2.5 KiB
Plaintext
106 lines
2.5 KiB
Plaintext
#Various tests for the band fft parallelization in PAW
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ngfft 18 18 18
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ngfftdg 36 36 36
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ndtset 9 jdtset 1 2 3 4 5 6 7 8 9
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occopt1 0
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nkpt1 1 toldfe1 1.0d-10
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occopt2 7 tsmear2 0.001
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nkpt2 1 toldfe2 1.0d-10
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occopt3 0
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kptopt3 1 kptrlatt3 4 0 0 0 4 0 0 0 4 istwfk3 30*1
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nshiftk3 4 shiftk3 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
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toldfe3 1.0d-10
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occopt4 7 tsmear4 0.001
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kptopt4 1 kptrlatt4 4 0 0 0 4 0 0 0 4 istwfk4 30*1
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nshiftk4 4 shiftk4 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
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toldfe4 1.0d-10
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iscf4 17
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occopt5 0
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nkpt5 1 istwfk5 1
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ionmov5 2 ntime5 2 toldff5 1.0d-6 tolmxf5 1.0d-5
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iscf5 7 # Mixing on the potential
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occopt6 7 tsmear6 0.001
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nkpt6 1 istwfk6 1
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ionmov6 2 ntime6 2 toldff6 1.0d-6 tolmxf6 1.0d-5
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occopt7 0
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kptopt7 1 kptrlatt7 4 0 0 0 4 0 0 0 4 istwfk7 30*1
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nshiftk7 4 shiftk7 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
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ionmov7 2 ntime7 2 toldff7 1.d-6 tolmxf7 1.0d-5 optcell7 1
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ecutsm7 0.5 dilatmx7 1.1
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occopt8 7 tsmear8 0.001
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kptopt8 1 kptrlatt8 4 0 0 0 4 0 0 0 4 istwfk8 30*1
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nshiftk8 4 shiftk8 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
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ionmov8 2 ntime8 2 toldff8 1.d-5 tolmxf8 1.0d-5
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optcell8 1 ecutsm8 0.5 dilatmx8 1.1
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occopt9 1
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nkpt9 1 istwfk9 1 toldfe9 1.0d-10 nsppol9 2 ixc9 1
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nstep 20
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ecut 16. pawecutdg 50. diemac 12.0d0 enunit 2
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ixc 2
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acell 3*7.0
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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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xred 0.0 0.0 0.0
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0.22 0.22 0.22
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znucl 6
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kptopt 0
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nband 12 occ 4*2 8*0
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ntypat 1 typat 1 1 natom 2
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timopt 0
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npkpt 1
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npband 2
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npfft 2
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paral_kgb 1
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#-----------To test iprcel in //.
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#iprcel4 45
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#diemix4 1
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#diecut4 4.0
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iprcel2 45
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diemix2 1
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diecut2 4.0
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iprcel1 45
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diemix1 1
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diecut1 4.0
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iprcel7 45
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diemix7 1
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diecut7 4.0
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# add to conserve old <6.10.x behaviour for the evaluation of susceptibilty matrix
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# (do not use)
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pawsushat 1
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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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#%% psp_files = 6c_lda.paw
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#%% [paral_info]
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#%% nprocs_to_test = 4
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#%% max_nprocs = 4
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#%% [NCPU_4]
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#%% files_to_test = t23_MPI4.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -easy
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#%% [extra_info]
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#%% keywords = PAW
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#%% authors = Unknown
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#%% description =
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#%% This is to test MPI and paral_kgb, only with 4 procs in parallel, paw case
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#%% C-diamond, Bulk, 2 atoms , paral_kgb, with PAW.
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#%% Test of ground state with different occs(7 and 0),
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#%% and also ionmov 2. Only with 0 and 4 procs.
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#%% Similar to test R, except istwfk.
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#%% topics = parallelism, MolecularDynamics
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#%%<END TEST_INFO>
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