Messages

1

General Questions and Answers / Re: Anatase(TiO2)

« on: November 15, 2017, 07:40 »

I have running this on my laptop. There is not any other resource

2

General Questions and Answers / Re: Anatase(TiO2)

« on: November 14, 2017, 17:05 »

Here is the attached DFT python file which is taking time. I have converted the structure in following way -
---> First from the database i have formed super cell of anatase and then repeated 2x2x1 as instructed in the tutorial.
----> Then using ATK classical and MD i have performed heating at 5000k
-----> Then i again calculated the same step but using but this time using   NVT Nose-Hoover Chain type setting the final temperature to 300k
----> Then the DFT calculation using ATK DFT and two MD blocks as instructed and this is the attached script

3

General Questions and Answers / Re: Anatase(TiO2)

« on: November 14, 2017, 14:39 »

Actually i doubt on my process of converting into amorphous. Is the procedure for anatase is same as rutile i.e. given in the tutorial.

4

General Questions and Answers / Re: Anatase(TiO2)

« on: November 14, 2017, 09:33 »

Yes sir, you are right crystalline structure is present in database. I have successfully verified rdf and CN but the DFT process is taking a lot of time it has been running from 2 days,is there any way to calculate this last step quickly, i mean some changes in parameters may help in fast icalculation.

5

General Questions and Answers / Re: Anatase(TiO2)

« on: November 13, 2017, 08:38 »

i know the processs of converting but due to shortage of time i asked for the structure if possible please help .In tutorial i can find this script_tio2_amorphous.py. this is rutile i want the same .py file of anatase.

6

General Questions and Answers / Anatase(TiO2)

« on: November 12, 2017, 16:23 »

Please provide cif file of amorphous anatase, i want to calculate bandstructure of it or its structure