mirror of https://github.com/abinit/abinit.git
87 lines
2.6 KiB
Plaintext
87 lines
2.6 KiB
Plaintext
# ----------------------------------------------------------------------------------
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ndtset 2
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jdtset 1 2
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#jdtset 1 2 3 4
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pawprtvol 3
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getden -1
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#==================================================================================
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############ Parameters common to all DATASETS
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#==================================================================================
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##### CONVERGENCE PARAMETERS
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nstep 40
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nline 3 #Number of LINE minimisations
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nnsclo 3 #Number of Non-Self Consistent LOops
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ecut 12.0 # Maximal kinetic energy cut-off, in Hartree
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pawecutdg 20.0 #(60)PAW - Energy CUToff for the Double Grid ( need only when usepaw=1=)
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tolwfr 1.0d-15
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occopt 3 #OCCupation OPTion
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tsmear 1200 K #Temperature of SMEARing
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#
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##### PHYSICAL PARAMETERS
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natom 5 ntypat 3 typat 1 2 3 3 3
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znucl 23.0 38.0 8.0
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# V Sr O*3
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xred 0.00 0.00 0.00 #vectors (X) of atom positions in REDuced coordinates
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0.50 0.50 0.50
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0.50 0.00 0.00
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0.00 0.50 0.00
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0.00 0.00 0.50
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acell 3*7.2605
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rprim 1.0 0.0 0.0 #Real space PRIMitive translations
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0.0 1.0 0.0
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0.0 0.0 1.0
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ngkpt 4 4 4 #K - PoinTs grid : Real space LATTice
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nshiftk 1 #No shif
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shiftk 0.5 0.5 0.5
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istwfk *1
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#For all the dataset
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nsym 1
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nband 30
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#==================================================================================
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############ SECOND DATASET: Compute band structure with fatbands
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#==================================================================================
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getden2 1
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nbandkss2 2
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kssform2 3
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pawfatbnd2 1
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#Parameters (to uncomment) for bands structure
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iscf2 -2
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kptopt2 -4
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ndivk2 18 20 20 28
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kptbounds2 1/4 1/4 1/4 #R'
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0.0 0.0 0.0 #Gamma
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1/2 0.0 0.0 #X
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1/2 1/2 0.0 #M
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0.0 0.0 0.0 #Gamma
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pw_std/V.xml, Psdj_paw_pw_std/Sr.xml, Psdj_paw_pw_std/O.xml"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = tucalc_crpa_1.abi
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#%% [files]
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#%% [shell]
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#%% [paral_info]
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#%% max_nprocs = 24
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#%% nprocs_to_test = 24
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#%% [NCPU_24]
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#%% files_to_test = tucalc_crpa_1_MPI24.abo, tolnlines = 3, tolabs = 4.0e-10, tolrel = 2.0e-02
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#%% [extra_info]
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#%% keywords = LDA, FATBANDS
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#%% authors = B. Amadon
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#%% description = For SrVO3, compute band structure
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#%%<END TEST_INFO>
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