[Pw_forum] negative PDOS is reasonable?

[Jiayu Dai]

You were using different ngauss to calculate the DOS and PDOS. I suggest you use
ngauss=0 for PDOS calculation.


Jiayu

>***********************************

>for dos calculation

>***********************************

........

 >&inputpp
 >           prefix = '1.pw',
  >          outdir = './Cd',  
  >  fildos='Cd.dos',
  >  Emin=1.0, Emax=15.0, DeltaE=0.1
> /

>************************

>for PDOS calculation.

>*************************

 >&inputpp
 >           prefix = '1.pw',
 >>           outdir = './Cd', 
 >   Emin=1.0, Emax=15.0, DeltaE=0.1
 >   ngauss=1, degauss=0.03
>/