Dear Nick and Aaron, Thanks for your comment and suggestions. I have resolved the issue. The problem was with the basis set.
----- Original Message ----- From: "Aaron Thong" <[email protected]> To: "<[email protected]>" <[email protected]> Sent: Thursday, December 17, 2015 7:25:31 PM Subject: Re: [SIESTA-L] Technical problem with SIESTA I don't understand how you can get the same error without using the script since the error code is generated by Python. Basically what has happened is that "Etot" is no longer printed in your siesta output for whatever reason and hence your script no longer recognises it. Commenting out that line would fix the problem. Or I would recommend actually looking at your siesta output to get a better understanding of what is happening. Don't rely too much on scripts which other people have written ;) -------------------------------------------------------- Aaron Thong PhD research student Department of Materials B321 Desk 20 Imperial College London -------------------------------------------------------- On 17 Dec 2015, at 07:05, < [email protected] > < [email protected] > wrote: 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. ----- 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 <autosiesta.py>
