#Template for SCF calculations with abinit
#Provided by Tonatiuh Rangel

#I/O options:
prtden 1  #Print out density file
prtvxc 1
prtwf  0   #Do not write wavefunctions

#SCF options:
   diemac   10        #This is a good option for most cases
     iscf   17        #Mixing of the potential
   tolvrs  1.0d-10    #Convergence tolerance

nstep 200             #number of steps in SCF

#In case of running with a larger number of procs. than the number of k-points uncomment this:
#accesswff   1         #To write/read files using openmp
#autoparal   1         #To let the code decide how to paralelize the job
#npband      1         #Try to avoid paralelizing over bands, as sometimes can be problematic, this will force the code to paralelize over spin,kpoits and ffts only.

# k-point sampling
istwfk   *1           
kptopt    1           #Automatically get k-points in a Monkhorst-Pack scheme 
ngkpt     5 5 5    #Grid-size of k-points
nshiftk      1        #Apply one shift
shiftk 0.5 0.5 0.5    #Shift


include "basic.in"
