mirror of https://github.com/abinit/abinit.git
108 lines
2.7 KiB
Plaintext
108 lines
2.7 KiB
Plaintext
# ---------------------------------------------------------------------------------------------------------
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# fcc Gd
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# DFT+DMFT with Hubbard I solver with Self-consistency over Green function and density
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# and Spin Orbit Coupling.
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# ---------------------------------------------------------------------------------------------------------
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# -- DATASETS AND OPTIONS
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ndtset 2
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jdtset 1 2 # DFT+U and DFT+DMFT
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prtvol 4
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pawprtvol 3
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getwfk -1 # RESTART DFT+DMFT from DFT+U
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fftalg 112 # Needed to preserve the old behaviour
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#CONVERGENCE PARAMETERS.
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nstep1 30
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nstep 1
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tolvrs 1.0d-8
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ecut 12 # Low cutoff: test
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pawecutdg 40
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#occopt 3 tsmear 0.003675 # occopt=3 : fermi dirac
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occopt 3 tsmear 0.007000 # occopt=3 : fermi dirac
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nband 42 # number of bands nband/= dmftbandf for testing purpose.
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#MAGNETISM
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nsppol 1
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nspden 4 # Non Colinear Magnetism
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nspinor 2 # Non Colinear Magnetism
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pawspnorb 1
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spinat 0 0 0 # Impose magnetism
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#ATOMS and CELL
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natom 1 ntypat 1 typat 1
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znucl 64.0
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xred 0 0 0
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acell 3*7.4
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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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1/2 1/2 0.0
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## K-POINTS
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kptopt 4 # do not use time reversal symetry.
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nshiftk 4
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kptrlatt 2 0 0 0 2 0 0 0 2 # At least 2 k points
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shiftk 1/2 1/2 1/2
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1/2 0.0 0.0
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0.0 1/2 0.0
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0.0 0.0 1/2
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istwfk *1
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## == DFT+DMFT
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usedmft1 0
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usedmft2 1
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dmftbandi 9
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dmftbandf 40
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dmft_solv2 2 # Hubbard I
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dmft_iter 2 # 2 DMFT iterations
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dmft_nwli 200000 # low: test
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dmft_nwlo 100 # low: test
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dmftcheck 0
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dmft_rslf 1 # do not read self
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dmft_mxsf 0.7
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# Hubbard Correction
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usepawu1 1
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usepawu 10
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lpawu 3 # HUbbard correction ON f-ORBITALS
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upawu1 0.00
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upawu2 0.22
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jpawu 0.0000
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f4of2_sla 0.0
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f6of2_sla 0.0
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dmatpuopt 1 # CHOOSE EXPRESSION OF THE DENSITY MATRIX.
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usedmatpu1 0 # IMPOSE DENSITY MATRIX IN THE FIRST STEP
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dmatpawu1 1.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 1.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 1.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 1.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 1.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 1.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 1.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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0.0 0.0 0.0 0.0 0.0 0.0 0.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "64gd.paw"
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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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#%% t21.abo, tolnlines = 50, tolabs = 2.0e-5, tolrel = 2.0e-3, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = B. Amadon
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#%% keywords = DMFT, PAW
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#%% description = (Apparently the documentation section of this test has been lost)
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#%% topics = DFT+U, DMFT
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#%%<END TEST_INFO>
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