Messages

1

General Questions and Answers / Re: Band structure calculation of Si_G structure's

« on: March 19, 2015, 11:56 »

Can you help me with K point sampling ( presently using 9,9,1) and basis set suitable for the situation. i Think it may also cause the struck for running.

 I am using 10 CPU cores because of computational constraints.

2

General Questions and Answers / Re: Band structure calculation of Si_G structure's

« on: March 18, 2015, 13:14 »

Thank you sir for detailed reply,

i am using Si(111)_Graphene structure. system is periodic in x and y directions. in z direction i have 4 layer of silicon atoms. on top of Si(111), i gave a gap of 2.3 A which eventually minimised to 1.9 A ( which is bond length of SI-G).

But problem is can remove all 3 Si layers since no. of atoms in system is in the range of 2000 ( Now after 3 days of running , system is struck. I ma running in 20 core processor with 34gb ram in total)

I am using extended huckel calculation. Please tell one best way to reduce the simulation time.

1 more problem is while i am using  projection list, i cannot use  bands_above_fermi_level command. its showing error. Is there any restriction like that?

3

General Questions and Answers / Band structure calculation of Si_G structure's

« on: March 6, 2015, 13:13 »

I am working on Graphene Silicon Structure. I have 4 layer of atoms which is of about 36 A height. But i donot want to use all the atoms for band structure calculation  which will hang my cluster.

So how can run the program without hanging the system? May be lesser atoms , but i can prove theoretically till which layer Band structure will not change? How to prove that mathematically?

Also what about using Projection list? may be only s and p orbitals which are the outermost shell?


But while am using the bands_above_fermi_level, Its showing error.

Please someone help me on this. I am struck at my work. I am uploading my program with this.