Author Topic: Problem with Monkhorst-Pack example  (Read 4122 times)

0 Members and 1 Guest are viewing this topic.

Offline ugglebot

  • Regular QuantumATK user
  • **
  • Posts: 22
  • Country: se
  • Reputation: 1
    • View Profile
Problem with Monkhorst-Pack example
« on: January 12, 2009, 11:58 »
I tried to use the script MonkhorstPack-example.py in the "examples" directory in ATK 2008.10, but it just comes out with an error:

Traceback (most recent call last):
  File "MonkhorstPack-example.py", line 3, in ?
    from MonkhorstPack import *
SyntaxError: invalid syntax (MonkhorstPack.py, line 82)

I don't really see any problem on line 82, however...

Edit: corrected script file name
« Last Edit: January 12, 2009, 12:06 by ugglebot »

Offline ipsecog

  • Heavy QuantumATK user
  • ***
  • Posts: 35
  • Country: se
  • Reputation: 0
    • View Profile
Re: Problem with Monkhorst-Pack example
« Reply #1 on: January 12, 2009, 12:05 »
It works fine for me... But I noticed that line 82 is "broken", perhaps you can just merge lines 82 and 83, so instead of
Code
if (time_reversal_symmetry) & \
        (ua[i]==0) & (ub[j]==0) & (uc[k]==0):
    return K,W
use
Code
if (time_reversal_symmetry) & (ua[i]==0) & (ub[j]==0) & (uc[k]==0):
    return K,W