[ase-users] ASE-CRYSTAL calculator functionality

[मनोज कुमार सिंह /Manoj Kumar Singh]

Hello Everyone,

 

I am interested to invoke CRYSTAL calculator as implemented in ASE for NEB calculation to find the transition state search. However, in my standard CRYSTAL input, I need to make cell CHARGED and one of the Hydrogen atom converted into proton by using key CHEMOD with following input

CHEMOD

1

189

0. 0. 0.

CHARGED

Apart from this, ASE call MPP (parallel) implementation of  CRYSTAL (MPPCrystal) code. To call MPPcrystal, MPP key should be inserted into the input file. Can anyone help me how I pass these keys to ASE-CRYSTAL calculator.

 

 

With regards,

 

 

 

मनोज कुमार सिंह

वैज्ञानिक अधिकारी एफ

सिद्धांत और सिमुलेशन लैब, मानव संसाधन विकास खंड,

राजा राममाना सेंटर फॉर एडवांस्ड टेक्नोलॉजी, इंदौर, पिन 452013

भारत

Manoj Kumar Singh

Scientific Officer F

Theory & Simulations Lab., Human Resources Development Section,

Raja Ramanna Centre For Advanced Technology, Indore PIN: 452013

INDIA

 

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