forked from lijiext/lammps
33 lines
930 B
Plaintext
33 lines
930 B
Plaintext
LATTE INPUT FILE
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================
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#This input file resumes the content of MDcontroller and TBparam/control.in
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#The parser will only read it is present inside the running folder.
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#In case this file is not present Latte will read the two files as original.
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#The order of the keywords is not important in this file.
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#To get a full description of these keywords please see:
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## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf
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#General controls
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CONTROL{
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XCONTROL= 1
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BASISTYPE= NONORTHO
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PARAMPATH= "./TBparam"
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KBT= 0.0
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ENTROPYKIND= 1
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PPOTON= 1
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SPINON= 0 SPINTOL= 1.0e-4
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ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-8
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MAXSCF= 450
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BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
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FULLQCONV= 1 QITER= 3
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QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
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SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
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MSPARSE= 1500
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SKIN= 1.0
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CHARGE= 0
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XBO= 1
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XBODISON= 1
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XBODISORDER= 5
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KON= 0
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}
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