mirror of https://github.com/abinit/abinit.git
87 lines
1.8 KiB
Plaintext
87 lines
1.8 KiB
Plaintext
ngkpt 8 8 8
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tsmear 0.001
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ecut 25
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pawecutdg 25
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##############################################
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#### SECTION: basic
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##############################################
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kptopt 4
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nstep 75
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nspinor 2
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nspden 4
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pawspnorb 0
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so_psp 0
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occopt 7
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nband 50
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nshiftk 1
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magcon_lambda 0.015
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constraint_kind 1
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shiftk 0.0 0.0 0.0
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##############################################
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#### SECTION: files
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##############################################
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pp_dirpath "/home/bs544/.abinit/pseudos"
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pseudos "26fe.pbe.paw"
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##############################################
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#### SECTION: gstate
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##############################################
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prtebands 0
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prtden 1
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prteig 0
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prtwf 0
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prtgsr 1
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chkprim 0
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tolvrs 1e-9
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getden 0
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autoparal 1
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iscf 7
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##############################################
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#### STRUCTURE
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##############################################
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natom 2
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ntypat 1
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typat
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1 1
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znucl 26
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xred
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0.0000000000 0.0000000000 0.0000000000
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0.5000000000 0.5000000000 0.5000000000
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acell 0.96163509817 0.96163509817 0.96163509817
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rprim
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5.4200000000 0.0000000000 0.0000000000
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0.0000000000 5.4200000000 0.0000000000
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0.0000000000 0.0000000000 5.4200000000
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spinat
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0.0 0.03563537 2.04154901
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0.0 0.0 2.0418600000
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#<JSON>
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#{
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# "pseudos": [
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# {
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# "basename": "26fe.lda2.paw",
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# "type": "PawAbinitPseudo",
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# "symbol": "Fe",
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# "Z": 26,
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# "Z_val": 16.0,
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# "l_max": 2,
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# "md5": "e13a3715e02659efe180ee451578612e",
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# "filepath": "/home/bs544/.abinit/ironpsps/LDA/26fe.lda2.paw",
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# "@module": "pymatgen.io.abinit.pseudos",
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# "@class": "PawAbinitPseudo"
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# }
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# ]
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#}
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#</JSON>
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