latte.in

#LATTE INPUT FILE
#================

This input file resumes the content of MDcontroller and TBparam/control.in
The parser will read this file only if it is present inside the running folder.
In case this file is not present Latte will read the two files as originally.
The order of the keywords is not important in this file.
Everything is a comment by default unless a word contains an "equal" sign.
To comment a particular keyword the "hash" symbol has to be added next to the
keyword. Example: #MyCommentedKeyword=


#Uncomment the following keyword to force variable settings
#DEFAULTNONE

#General controls
CONTROL{
  XCONTROL= 1
  VERBOSE= 0 
  PARAMPATH= "./TBparam"
  COORDSFILE= "./bl/inputblock.dat"
  BASISTYPE= NONORTHO
  SCLTYPE= EXP #To read from tables change this to TABLE
  DEBUGON= 0
  FERMIM= 6
  CGORLIB= 1 CGTOL= 1.0e-6
  KBT= 0.0
  NORECS= 1
  ENTROPYKIND= 1
  PPOTON= 1 VDWON= 0
  SPINON= 0 SPINTOL= 1.0e-4
  ELECTRO= 1 #Use #ELECTRO= 0 for metals
  ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-4
  COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0
  MAXSCF= 250 STOPATMAXSCF= F
  BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL
  FULLQCONV= 0 QITER= 1
  QMIX= 0.2 SPINMIX= 0.25 MDMIX= 0.25
  ORDERNMOL= 0
  SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
  MSPARSE= 3000
  LCNON= 0 LCNITER= 4 CHTOL= 0.01
  SKIN= 1.0
  RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.00001
  MDON= 1
  PBCON= 1
  RESTART= 0
  CHARGE= 0
  XBO= 1
  XBODISON= 1
  XBODISORDER= 5
  NGPU= 2
  KON= 0
  COMPFORCE= 1
  DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
  PPFITON=  0
  ALLFITON= 0
  PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6
  PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
  PARREP= 0
  ER= 1.0
}

#Controls for QMD
MDCONTROL{
  MAXITER= 5000
  UDNEIGH= 25
  DT= 0.25
  TEMPERATURE= 300.00 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
  DUMPFREQ= 250
  RSFREQ= 500
  WRTFREQ= 25
  TOINITTEMP5= 1
  THERMPER= 500
  THERMRUN= 50000
  NVTON= 0 NPTON= 0 AVEPER= 1000  FRICTION= 1000.0 SEED= 54
  PTARGET= 0.0 NPTTYPE= ISO
  SHOCKON= 0
  SHOCKSTART= 100000
  SHOCKDIR= 1
  UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
  MDADAPT= 0
  GETHUG= 0 E0= -795.725  V0= 896.984864 P0= 0.083149
}

KMESH{
  NKX= 8 NKY= 8 NKZ= 8
  KSHIFTX= 0.0 KSHIFTY= 0.0 KSHIFTZ= 0.0
}