Dear all I have compare the results of two calculation for singlet state with or without the option 'spin=2, multiplicity=1'.
I used to think the calculation with the option 'spin=1' by default was the singlet state of the system and the calculation with the option 'spin=2, multiplicity=1' was also the same calculation for the singlet state as the default setting. But comparing the results given by the two calculation with or without the option 'spin=2, multiplicity=1', we find the calculated energy is a little different. Calculation for singlet state with 'spin=2, multiplicity=1' reported the energy was -88.6587995084 Ry. On the contrast, the calculation without the 'spin=2, multiplicity=1' reported that the energy was -88.6595028258 Ry. By the way, the threshold for the scf or relax calculation is setting as default value of QE 4.1.2 I wondering whether the both energy is reasonable for the singlet? Why the turn out to be different? thank you for reading. best vega -- ================================================================================== Vega Lew ( weijia liu) Graduate students State Key Laboratory of Materials-oriented Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China *********************************************************************************************** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China *********************************************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100113/7a537eb3/attachment.htm
