Messages

31

General Questions and Answers / building structure

« on: February 27, 2016, 14:42 »

How to build the structure of Fe3O4 in ATK tool..

Thanks & Regards

32

General Questions and Answers / verbosity level

« on: September 10, 2015, 18:25 »

Hello

How to set verbosity level in quntumwise tool...

Thanks

33

General Questions and Answers / supercell

« on: August 22, 2015, 13:59 »

hi
How to build a 5x5 graphene supercell.


Thanks

34

General Questions and Answers / MTJ

« on: August 14, 2015, 13:08 »

   
While performing the optimization on ATK  following warning is given. How could it be rectified??

 The computed multigrid residual is greater than the required accuracy.       
                                                                           
 Computed residual :   5.61676e-009                                           
 Required accuracy :   1.00000e-012 

Thanks & Regards     

35

General Questions and Answers / Resume optimization

« on: August 14, 2015, 07:58 »

I had put a job for optimization  on putty (ATK) with a  walltime of  240 hrs (10 days).. If the structure is not optimized within 10 days  then it will start from the beginning. Is there any way in which we can resume the optimization from the point it had stopped..

Thanks & Regards
 

36

General Questions and Answers / Re: MTJ

« on: August 14, 2015, 06:58 »

Thank you sir....!!!

37

General Questions and Answers / MTJ

« on: August 13, 2015, 10:32 »

How to find the bond length between two atoms in ATK ( Atomistix ToolKit)?