mirror of https://github.com/abinit/abinit.git
84 lines
1.5 KiB
Plaintext
84 lines
1.5 KiB
Plaintext
ndtset 2
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ngkpt 16 16 16
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tsmear 0.0005 #don't forget that this is supposed to be 0.0005
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ecut 32
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pawecutdg 40
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diemix 0.25
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kptopt 4
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nstep 100
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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 40
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nshiftk 1
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#magcon_lambda 0.01
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#constraint_kind 1
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#
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shiftk 0.0 0.0 0.0
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# pp_dirpath "/home/bs544/.abinit/pseudos"
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pseudos "26fe.lda2.paw"
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prtebands 0
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prtden 1
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prteig 0
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prtwf2 0
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prtgsr 1
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getwfk2 1
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chkprim 0
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tolvrs 1e-9
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npband 40
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#autoparal 1
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iscf1 17
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iscf2 7
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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 1.0 1.0 1.0
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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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#####################
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##### DATASET 1 #####
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#####################
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##############################################
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#### SECTION: gstate
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##############################################
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spinat
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0.0 0.0 1.458291
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0.0 0.0 -1.458000
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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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