[Pw_forum] Problem to calculate Charge density measurement of Tantalum diboride(TaB2)

[Nusrat Jahan]

Dear all,

I want to calculate and  plot Charge  Density  of Tantalum diboride  but    I cannot  find out the exact plot  for  Charge density calculation of Tantalum diboride. I have written the calculation procedure given below.


&inputpp
    prefix='tab2'
   
outdir='/home/mamun/output/tmp/'
   
filplot='tab2.charge'
    plot_num=0
 /
 &plot
    nfile=1
   
filepp(1)='tab2.charge'
    iflag=2
    output_format=2
   
fileout='tab2.rho.dat'
   
e1(1)=1.0,e1(2)=0.0,e1(3)=0.0,
    e2(1)=0.0,e2(2)=1.0,e2(3)=0.0,
   
x0(1)=0.0,x0(2)=0.0,x0(3)=0.0
    nx=40,ny=40,
 /
 
 
&plotrho
   tab2.rho.dat
   tab2.rho.ps
   n
   0.0275090.762240 0.200



Please give your advise to solve this problem.



with regards



Nusrat





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