Messages

1

General Questions and Answers / Re: ATK error- Could not LU factorize!

« on: February 11, 2010, 12:19 »

Thank you sir for your kind info.

I will follow ur suggestion and try to check it as per procedure. I will reply soon.

Thanks once again,


regards,

Nagare

2

General Questions and Answers / Re: ATK error- Could not LU factorize!

« on: February 10, 2010, 03:09 »

Dear Sir,

Using LDA.PZ with dzp, I am getting same error but after 134 scf iterations of two probe calculation. Pl. help to proceed.

Regards

Nagare

3

General Questions and Answers / Re: ATK error- Could not LU factorize!

« on: February 8, 2010, 02:52 »

Dear Sir,

The error comes when the two probe calculations starts. I have tried with spin=0.9999 instead of 1, even though I am getting same error.

Thank you

Regards,

Nagare

4

General Questions and Answers / Re: ATK error- Could not LU factorize!

« on: February 7, 2010, 18:57 »

Dear Sir,

Thank you for reply.

I am not using DensityMatrix constraint. The charges in the central region is not zero.

For your clarification, here is part of input file and output file is shown IN THE ATTACHMENT.

Please guide to proceed further.

Regards

Nagare

5

General Questions and Answers / ATK error- Could not LU factorize!

« on: February 7, 2010, 15:39 »

Hello ATK users,

My system with 290 carbon atoms is converging well. But when I am  using initial_scaled_spin=1 on the all the carbon atoms, I am getting an error;

ATKError: inverse(DZMatrix const &) : Could not LU factorize!

How one can solve this problem?

It  may be noted that as the system is converging well without any spin, so there is no question of atomic overlap.

Please help me to understand this problem?

Thanking you

Regards,

Nagare

6

General Questions and Answers / Re: Graphene-TwoProbe system

« on: December 22, 2009, 15:55 »

Dear Sir,

Thank you very much for your helpful suggestion.

Regards

Nagare

7

General Questions and Answers / Re: Graphene-TwoProbe system

« on: December 21, 2009, 17:31 »

Dear Sir,

Yes. It is pure 2D Graphene.

But I haven't understood the concept of K point sampling with multiple of 3.

Thank you

Nagare

8

General Questions and Answers / Graphene-TwoProbe system

« on: December 19, 2009, 15:02 »

My system of two probe (Graphene-Graphene-Graphene) is converging well with (1,1,50) kpoints with msrh cutoff of 150Ry and single zeta polarized. The same system is not converging with (10,1,100) kpoints. Kindly suggest some guidance.

Thank you

9

General Questions and Answers / ATK in parallel

« on: December 15, 2009, 20:24 »

Hello ATK users,

I am using atk in parallel mode with 4 core (1 CPU) for SCF calculation. why all four core are not using same time. For clearity, output of processes is shown below;

  PID USER      PR  NI  VIRT  RES  SHR S %CPU %MEM    TIME+  COMMAND           
15476 bjnagare  25   0  279m 258m   9m R  101  1.7 367:22.01 atk_exec           
15473 bjnagare  25   0  267m 246m 9804 R  100  1.6 278:27.85 atk_exec           
15474 bjnagare  25   0  293m 271m 9800 R  100  1.8 278:17.54 atk_exec           
15472 bjnagare  25   0  299m 277m 9808 R  100  1.8 278:48.79 atk_exec 

What is reason behind it?

Regards,
Nagare   

10

General Questions and Answers / passivation of Carbon

« on: November 1, 2009, 17:19 »

Dear ATK users,

I am interested to study the electronic properties of Atomic Carbon Chain where left and right electrodes are graphene ribbon. I have following questions;

i. Is it necessary to passivate the inner zigzag  edges of graphene ribbon from both side of electrodes (left and right)

ii. As reported in the ref. of Joachain et.al, carbon chains ( connected by single c-c bond),  Is it this carbon chain is chemically stable (as C has four valence, so there are dangling bonds in the carbon chain). Is it necessary or not to passivate the carbon chain.

Thanks in advance,

Nagare