mirror of https://github.com/abinit/abinit.git
65 lines
1.2 KiB
Plaintext
65 lines
1.2 KiB
Plaintext
# RM-DIIS with PAW.
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ndtset 2
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paral_kgb 1
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use_gemm_nonlop 1
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# Dataset 1
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rmm_diis1 +1
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npband1 4 bandpp1 2 npfft1 1 np_spkpt1 1
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toldfe1 1e-8
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#tolvrs1 1e-4
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#tolvrs1 1e-6
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# Dataset 1
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rmm_diis2 -1
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getwfk2 -1
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npband2 1 bandpp2 8 npfft2 2 np_spkpt2 2
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toldfe2 1e-8
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#tolvrs2 1e-6
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#tolvrs2 1e-8 # Cannot go below this
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nband 8
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ecut 12
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pawecutdg 24
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diemac 12.0
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0.0 0.0 0.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pw_std/Si.xml"
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# Definition of the unit cell
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acell 1.0 1.0 1.0
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rprim 0.0 5.083880873222 5.083880873222
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5.083880873222 0.0 5.083880873222
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5.083880873222 5.083880873222 0.0
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# Definition of the atom types
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ntypat 1
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znucl 14
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natom 2
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typat 1 1
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xred
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0.0 0.0 0.0
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1/4 1/4 1/4
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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 = t64_MPI4.abo, tolnlines= 70, 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 = PAW, RMM-DIIS
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#%% description =
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#%% Crystalline silicon
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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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