Messages

46

General Questions and Answers / Re: problem getting triplet state

« on: January 28, 2015, 08:04 »

Dear Mr. Martinez,
I have done spin polarized calculation. Here is the script. Please find it as attachment.

47

General Questions and Answers / problem getting triplet state

« on: January 27, 2015, 11:51 »

Dear atk users,
I have taken a molecule having an atom with d2 valence shell electronic configuration, to get triplet state I take initial spin 1, but in the molecular energy state calculation it is showing equal number of up and down spin electron. Please help.

48

General Questions and Answers / changing Temperature of electrode and device

« on: December 6, 2014, 08:06 »

Dear atk users,
I am trying to change the temperature of electrode and device. Though I am changing it in the python file, in the nc file it is shown the old default temperature. How can I solve the problem??? Please suggest.


With best regards,
sayantanu
jrf, university of calcutta