Messages

16

General Questions and Answers / Re: Segmentation fault

« on: February 5, 2013, 19:09 »

its RHEL 6.2

17

General Questions and Answers / Segmentation fault

« on: February 5, 2013, 11:49 »

hello
      I installed the ATK12.8 version but when Iam running any simulation its giving segmentation fault.. i attached the log file also ...

18

General Questions and Answers / Re: OPTIMIZATION_PROBLEM

« on: November 8, 2012, 12:35 »

thanks sir !!
ur suggestion is really helpful

19

General Questions and Answers / Re: OPTIMIZATION_PROBLEM

« on: November 6, 2012, 10:52 »

can you please help me with this

20

General Questions and Answers / Re: OPTIMIZATION_PROBLEM

« on: November 3, 2012, 12:14 »

hello sir!!
    i did as you suggested me to change the k-points as 1,1,1, and No SCF iteration... but i think still its not able to converge .... i am attaching my log please have a look at this and suggest me something...

21

General Questions and Answers / Re: Transmission spectrum

« on: November 1, 2012, 09:02 »

thanks sir!!

22

General Questions and Answers / Re: k-points

« on: November 1, 2012, 08:59 »

thanks sir!!

23

General Questions and Answers / Transmission spectrum

« on: November 1, 2012, 07:31 »

hello everyone
        can anyone provide me some paper related to transmission spectrum it will be very helpful for me to understand the I-V characteristics

24

General Questions and Answers / k-points

« on: November 1, 2012, 07:29 »

hello sir,
           can you please tell me the function of K-points that we take in calculator section and how to take it for any geometry because if i take a lower value it gives wrong results and increasing it it takes too much time to simulate

25

General Questions and Answers / Re: SEGMENTATION FAULT

« on: October 31, 2012, 13:28 »

thanks sir for the help!!!
      i will do that

26

General Questions and Answers / Re: OPTIMIZATION_PROBLEM

« on: October 31, 2012, 07:10 »

thanks sir!!
         IS SCF iteration necessary or not ?
          but does accuracy depends on this k-points... what is the real function of this parameter do you have any notes related to this??

27

General Questions and Answers / Re: SEGMENTATION FAULT

« on: October 31, 2012, 06:59 »

the output of the debug is attached below!!!

28

General Questions and Answers / Re: SEGMENTATION FAULT

« on: October 30, 2012, 14:39 »

yeah iam able to run the script with 11.8 but when iam using ATK12.2 its giving the Segmentation error as mentioned above

29

General Questions and Answers / Re: OPTIMIZATION_PROBLEM

« on: October 30, 2012, 14:29 »

thanks for the interest!!! please also tell me the role of SCF iteration and constraint cell!!

30

General Questions and Answers / OPTIMIZATION_PROBLEM

« on: October 30, 2012, 11:52 »

HELLO Everyone!!
              i have a nanotube structure which has a gas moleclue for adsorbtion, i put it for optimization with DFT (as its necessary to optimize before IV calculation) but the problem is its taking too much time 10-12 days . Is there anyway to reduce it??
Iam using sunfirecluster with 76 cores