mirror of https://github.com/abinit/abinit.git
81 lines
1.6 KiB
Plaintext
81 lines
1.6 KiB
Plaintext
# GS calculation with the CG + RMM-DIIS eigensolver and NC pseudos
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ndtset 3
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#paral_kgb 1
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boxcutmin 1.5
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nspden 1
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# TODO: Likely bug is use_gemm_nonlop is used in multidataset mode.
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#use_gemm_nonlop1 1 # test nonlop with BLAS, requires useylm 1
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#useylm1 1
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#useylm2 0
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#istwfk *1
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# Dataset 1
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rmm_diis1 -1 # Two CG steps followed by RMM-DIIS.
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nspinor1 1
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istwfk1 *1 # To stabilize the test
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# Dataset 2
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# spinor wavefunctions, non-magnetic
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rmm_diis2 -3 # RMM-DIIS only
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rmm_diis_savemem2 1 # Allocates less memory for RMM-DIIS
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nspinor2 2
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getwfk2 -1
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# Dataset 3
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# NSCF run with spinor wavefunctions, non-magnetic
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nspinor3 2 # RMM-DIIS only
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getwfk3 -1
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getden3 -1
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iscf3 -2
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rmm_diis3 -3
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tolwfr3 1e-20
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nbdbuf3 0
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##################
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# COMMON VARIABLES
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##################
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ecut 20 # This to overconverge results and make the test more stable.
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diemac 12.0
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nband 8
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toldfe 1e-8
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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 "Si_r.psp8"
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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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#%% [files]
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#%% files_to_test =
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#%% t29.abo, tolnlines = 40, tolabs = 3e-04, tolrel = 1.5;
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#%% [paral_info]
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#%% max_nprocs = 8
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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 = GS calculation with the CG + RMM-DIIS eigensolver and NC pseudos
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#%%<END TEST_INFO>
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