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Dear all<br>
<br>
I have compare the results of two calculation for singlet state with or
without the option 'spin=2, multiplicity=1'.<br>
<br>
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.<br>
<br>
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.<br>
By the way, the threshold for the scf or relax calculation is setting
as default value of QE 4.1.2<br>
I wondering whether the both energy is reasonable for the singlet? Why
the turn out to be different?<br>
<br>
thank you for reading.<br>
<br>
best<br>
<br>
vega<br>
<div class="moz-signature">-- <br>
<p><font color="black">==================================================================================<br>
Vega Lew ( weijia liu)<br>
Graduate students<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>
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Email: <a class="moz-txt-link-abbreviated" href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#,
Nanjing, Jiangsu, China<br>
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