mirror of https://github.com/abinit/abinit.git
87 lines
2.6 KiB
Plaintext
87 lines
2.6 KiB
Plaintext
# Crystalline alpha-quartz.
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# Ground state with LOBPCG + RMM-DIIS eigensolver and paral_kgb parallelism with 4 MPI procs
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ndtset 2
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paral_kgb 1
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useylm 1
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use_gemm_nonlop 1
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#istwfk *1
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#mixprec 1
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# Dataset 1: band parallelism with bandpp to take advange of use_gemm_nonlop.
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rmm_diis1 1
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npband1 4 bandpp1 8 npfft1 1
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tolvrs1 1.0d-6
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# Dataset 1: band + FFT parallelism.
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# Read previous WFK, decrease tolvrs and reconverge with RMM-DIIS only.
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rmm_diis2 -3
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npband2 2 bandpp2 16 npfft2 2
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tolvrs2 1.0d-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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getwfk2 -1
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#################### COMMON PART #########################
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nband 32 # nelect: 48. Include more bands to make RMM-DIIS more stable.
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nbdbuf 8 # Because RMM-DIIS performs less iterations
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# for empty states --> residuals won't decrease that much and we want
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# to avoid oscillations in the reference file.
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diemac 4.0
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ecut 28
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# Definition of the k-point grid
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occopt 1 # Semiconductor
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0 # Include Gamma because we want to test istwfk 2.
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# Definition of the atom types
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natom 9
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npsp 2
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znucl 14 8
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ntypat 2
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typat 3*1 6*2
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# Experimental parameters (Wyckoff pag 312)
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# u(Si)= 0.465
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# x= 0.415 ; y= 0.272 ; z= 0.120
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acell 2*4.91304 5.40463 Angstrom
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xred 0.465 0.000 0.000 #Si
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0.000 0.465 2/3 #Si
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-0.465 -0.465 1/3 #Si
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0.415 0.272 0.120 #O
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-0.143 -0.415 0.4533333333333333 #O
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-0.272 0.143 0.7866666666666666 #O
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0.143 -0.272 -0.120 #O
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0.272 0.415 0.5466666666666666 #O
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-0.415 -0.143 0.2133333333333333 #O
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rprim 5.0000000000e-01 -8.6602540378e-01 0.0000000000e+00
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5.0000000000e-01 8.6602540378e-01 0.0000000000e+00
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0.0000000000e+00 0.0000000000e+00 1.0000000000e+00
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pw_std_psp8/Si.psp8, Psdj_nc_sr_04_pw_std_psp8/O.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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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 = t63_MPI4.abo, tolnlines= 150, tolabs= 2.0e-5, tolrel= 3.0e-4
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, RMM-DIIS
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#%% description =
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#%% Crystalline alpha-quartz.
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#%% Ground state with LOBPCG + RMM-DIIS eigensolver and paral_kgb parallelism with 4 MPI procs.
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#%%<END TEST_INFO>
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