latte.in added

LATTE INPUT FILE

================

#This input file resumes the content of MDcontroller and TBparam/control.in

#The parser will only read it if it's present inside the running folder. 

#In case this file is not present Latte will read the two files as original.

#The order of the kewords is not important in this file. 

#To get a full description of these keywords please see: 

## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf

#General controls

CONTROL{

  xControl= 1

  BASISTYPE= NONORTHO

  COORDSFILE= "./coords.dat"

  KBT= 0.0

  ENTROPYKIND= 1

  PPOTON= 1 

  SPINON= 0 SPINTOL= 1.0e-4

  ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-8

  MAXSCF= 450

  BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL

  FULLQCONV= 0 QITER= 3

  QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25

  SPARSEON= 1 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4

  MSPARSE= 1500

  RELAX= 0 RELAXTYPE= SD MAXITER= 100000 RLXFTOL= 0.0000001

  SKIN= 1.0

  CHARGE= 0

  XBO= 1

  XBODISON= 1

  XBODISORDER= 5

  KON= 0

}

#Controls for QMD (if using lammps MAXITER must be set to -1)

MDCONTROL{

  MAXITER= -1

}