Something wrong

[ramkrishna]

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

[Anders Blom]

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

[Horen]

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

[ramkrishna]

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

Thanks
Ramkrishna