QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ramkrishna on December 11, 2013, 19:40

Title: Something wrong
Post by: ramkrishna on December 11, 2013, 19:40

Dear Sir,
      I have simulated a device script through batch queue (using command line). Before submitting the job, I made several changes in various calculator parameters like k-point sampling (3x3x40), mess cut -off, basis set etc within the script. However, after finishing the simulation, I have seen in the general info from the .nc file that all the calculator parameters are as default  >:(. I can't understand how it happened. Does the script take all the defaults parameters to simulate?? I have saved the python script from editor perfectly before posting the job and it still contains the parameters which I have fixed.

BTW, I put the commands in the script to save the checkpoint file in my Desktop.

Thanks
Ramkrishna

Title: Re: Something wrong
Post by: Anders Blom on December 12, 2013, 10:08

Which script? How can we make a comment on a script we can't see?

Title: Re: Something wrong
Post by: Horen on December 13, 2013, 09:15

Command script save point on the desktop? The default save path may not match the data. . . I guess. :'(

Title: Re: Something wrong
Post by: ramkrishna on December 13, 2013, 17:52

Dear Anders,
      I have sent you the files by e-mail. Please check. It will be very much helpful.

Thanks
Ramkrishna