Your are asking us to debug a python script (not siesta). If you have problems with python, I suggest you to ask in other fora.
2015-12-17 8:05 GMT+01:00 <[email protected]>: > Dear Nick, > Thank for your reply. The script worked well with system like MgO. > Here I attached the script. Even-if without using the script this problem > exist. > You still haven't told us what the problem (in siesta) is? > > ----- Original Message ----- > From: "Nick Papior" <[email protected]> > To: [email protected] > Sent: Wednesday, December 16, 2015 4:45:10 PM > Subject: Re: [SIESTA-L] Technical problem with SIESTA > > > Your error lies in the python script, nothing wrong with siesta here... > You have to debug your python script. :) > > > 2015-12-16 10:59 GMT+01:00 < [email protected] > : > > > Dear SIESTA Users, > > While using the flags of > PAO.Filter T > VNA.Filter T > FilterCutoff 100 Ry > This error has appeared. > > Total calls to SIESTA = 11.0 > SIESTA call number 1 > tqli: too many iterations > Traceback (most recent call last): > File "./autosiesta.py", line 157, in <module> > f_out.write('%20s ' % Etot) > NameError: name 'Etot' is not defined > > I am trying to minimize the eggbox effect for GaN. > Does anybody have faced same problem earlier, then please suggest > how to overcome this issue. > > I have attached the fdf file here. > > ---------------------------------------------------------------------- > ---------------------------------------------------------------------- > Sanjay Kumar Nayak > PhD Student > Jawaharlal Nehru Centre for Advanced Scientific Research( JNCASR ) > Bangalore 560064 > India > > > > > > -- > > > > Kind regards Nick > -- Kind regards Nick
