mirror of https://github.com/abinit/abinit.git
99 lines
2.2 KiB
Plaintext
99 lines
2.2 KiB
Plaintext
# ---------------------------------------------------------------------------------------------------------
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# fcc Gd.
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# DMFT calculation with magnetism, Hubbard I and self-consistency over electronic density
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# ---------------------------------------------------------------------------------------------------------
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# -- DATASETS AND OPTIONS
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ndtset 2
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jdtset 1 2
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prtvol 4
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pawprtvol -1
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getwfk -1
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#CONVERGENCE PARAMETERS.
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nstep1 30
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nstep 2
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tolvrs 1.0d-5
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ecut 8
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pawecutdg 12
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occopt 3 tsmear 0.003675
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nband 24
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#PHYSICAL PARAMETERS.
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nsppol 2
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nspden 2
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spinat 0 0 7
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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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nshiftk 4
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kptrlatt 1 0 0 0 1 0 0 0 1
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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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## == LDA+DMFT
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usedmft1 0
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usedmft 1
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dmftbandi 1
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dmftbandf 20
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dmft_solv2 2
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dmft_iter 1
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dmft_nwli 20000
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dmft_nwlo 32
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dmftcheck 0
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dmft_rslf 1
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dmft_mxsf 0.3
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# For historical purposes only, do not use outside of tests
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dmft_occnd_imag 0
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# DFT+U
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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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upawu 0.23
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jpawu 0.0000
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dmatpuopt 1 # CHOOSE EXPRESSION OF THE DENSITY MATRIX.
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usedmatpu1 10 # IMPOSE DENSITY MATRIX IN THE FIRST 10 STEPS
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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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#%% t47.abo, tolnlines = 27, tolabs = 8.0e-5, tolrel = 2.0e-3, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = B. Amadon
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#%% keywords = PAW, DMFT
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#%% description =
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#%% DMFT on Gd (f-orbitals) without spin-orbit coupling : compute occupations and energy.
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#%% topics = DMFT
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#%%<END TEST_INFO>
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