mirror of https://github.com/abinit/abinit.git
80 lines
2.0 KiB
Plaintext
80 lines
2.0 KiB
Plaintext
# Exercise the parallel IO routines for GS + DFPT calculations without DDK
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#iomode 1
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#iomode 3
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#ngfft 24 24 24
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ndtset 3
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# Dataset 1 GS with paral_kgb == 1 and MPI-FFT.
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paral_kgb1 1
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npband1 2 np_spkpt1 1 npfft1 2
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tolwfr1 1e-12
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nqpt1 0 # Cancel default
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nqpt 1
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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# Dataset 2: Response function calculation of Q=0 phonons
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rfphon2 1 # Do phonon response
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getwfk2 1 # Use GS wave functions from dataset 1
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kptopt2 2 # Use time-reversal symmetry for k-points
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toldfe2 1d-10
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# Added in v9.11:
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tolwfr_diago 1d-30
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# Default of tolwfr_diago is tolwfr (or, for LOBPCG only, 1d-20 if tolwfr is not defined)
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# To reproduce old behaviour : set stringent value of tolwfr_diago
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# Dataset 3: Restart Response calculation from previous wavefunctions.
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rfphon3 1 # Do phonon response
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getwfk3 1 # Use GS wave functions from dataset 1
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get1wf3 -1 # Use DFPT wave functions from dataset 3
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kptopt3 2 # Use time-reversal symmetry for k-points
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toldfe3 1d-10
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# SCF parameters
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ecut 15.
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nband 12
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bandpp 1
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diemac 12.0d0
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kptrlatt 4 0 0 0 4 0 0 0 4
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nshiftk 4
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shiftk 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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# Unit cell
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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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0.25 0.25 0.25
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znucl 6
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ntypat 1
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typat 1 1
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natom 2
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/6c.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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#%% [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=t51_MPI4.abo, tolnlines=2, tolabs=1.1e-8, tolrel=5e-4
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#%% [extra_info]
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#%% keywords = NC, DFPT
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#%% authors = M. Giantomassi
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#%% description =
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#%% C-diamond, Bulk, 2 atoms, NC pseudopotentials.
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#%% Test the IO routines for a typical DFPT calculation
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#&& Use paral_kgb==1 in the GS part in band-fft mode.
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#&& Read the WFK part to perform phonon calculations at Gamma.
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#&& Output the 1st order wavefunction file in parallel and read it in the last dataset
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#%%<END TEST_INFO>
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