general:
 System = BTO
 LREAL = .False.
 ENCUT  =    400
 ISMEAR = 0; SIGMA = 0.05;
 EDIFF = 1.0E-6

 PREC = Normal
 ADDGRID = .False.
 NPAR = 8
 LSCALAPACK = .False.

 GGA = PS

 LCHARG = .False.
 LWAVE  = .False.

 nelm= 200
 ALGO=fast  
 kpar=4

 #MD
 ISYM = 0
 IBRION = 0
 NSW = 5000
 NWRITE = 1
 NELMIN = 4
 MAXMIX = 40
 MDALGO = 0

 TEBEG = 300; TEEND = 300
# Velocity scaling with dt=2.0fs
 SMASS = -1; NBLOCK = 1; POTIM = 1
