mirror of https://github.com/abinit/abinit.git
97 lines
3.0 KiB
Plaintext
97 lines
3.0 KiB
Plaintext
# ================================================================
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# NiO: 2 Ni and 2 O atoms in a fcc supercell - PAW+U - antiferro
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# Low cut-off for test; too few k-points
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#
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# Test for Abinit: use of a Graphics Processing Unit
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#
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# Test MPI+GPU
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# ================================================================
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# === GPU parameters
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gpu_option 1 ! Select GPU legacy 2013 Cuda version
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gpu_devices 0 3 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 ! Select GPU cards one the node
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gpu_linalg_limit 0 ! Force linear algebra on GPU (for testing purpose)
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# === Structure and cell
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natom 4 ntypat 2 typat 1 1 2 2
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spinat 0 0 1 0 0 -1 0 0 0 0 0 0
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znucl 28.0 8.0
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xred 0 0 0
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0.0 0.0 0.5
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0.5 0.5 0.25
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0.5 0.5 0.75
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acell 3*7.92
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rprim 0.0 1/2 1/2
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1/2 0.0 1/2
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1.0 1.0 0.0
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nband 28
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occopt 7 tsmear 0.015
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nsppol 1 nspden 2 ! antiferro-magnetic
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# === SCF cycle options
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nstep 15 tolvrs 1.d-7
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ecut 8. pawecutdg 10.
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diemix 0.5
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wfoptalg 14
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# === K-points and syms
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kptopt 1
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kptrlatt 3 0 0 0 3 0 0 0 3
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chksymbreak 0
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# === DFT+U options
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usepawu 1
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lpawu 2 -1 # Applied on d electrons of Nickel
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upawu 0.30 0.0 # Value of U parameter
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jpawu 0.0350 0.0 # Value of J parameter
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usedmatpu 3 # An initial density matrix is given (below)
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# and kept constant during 3 SCF steps
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dmatpuopt 2
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# The initial density matrix
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# Be careful of the dimensions:
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# * +U is applied on d electrons: 5x5 matrixes are required
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# * +U is applied for 2 (nickel) atoms
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dmatpawu
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# Ni atom 1 - spin up occupations
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1.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 1.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 1.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 1.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 1.00000
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# Ni atom 2 - spin up occupations
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1.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 1.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 1.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000
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# === Other options
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prtden 0 prteig 0 prtwf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "28ni.paw, 8o.2.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_nvhpc_23.9_elpa
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#%% [files]
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#%% files_to_test = t05.abo, tolnlines = 50, tolabs = 5.e-4, tolrel = 6.e-2
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#%% [paral_info]
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#%% nprocs_to_test = 1,2,4
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#%% max_nprocs = 4
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#%% [NCPU_1]
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#%% files_to_test = t05_MPI1.abo, tolnlines = 50, tolabs = 5.e-4, tolrel = 8.e-2
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#%% [NCPU_2]
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#%% files_to_test = t05_MPI2.abo, tolnlines = 50, tolabs = 5.e-4, tolrel = 8.e-2
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#%% [NCPU_4]
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#%% files_to_test = t05_MPI4.abo, tolnlines = 50, tolabs = 5.e-4, tolrel = 8.e-2
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = PAW, DFTU
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#%% description =
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#%% NiO - DFT+U - fcc structure - anitferro - PAW
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#%% Test the use of MPI+GPU
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#%%<END TEST_INFO>
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