Dear All, Can you please help me with the following. I am running a calculation for an isolated Zr atom using PAW (PBE) pseudopotential. I am using ibrav =0 and a single atom in the (large) box.
I am getting the energy value right for the isolated Zr atom (-306.75797197 Ry), but a magnetization of 4.00 Bohr mag/cell [nspin=2, starting_magnetization(1)=1.0]. The magnetization is expected to be 2.00. With [nspin=2, starting_magnetization(1)=0.5], I get the same. https://lists.quantum-espresso.org/pipermail/users/2015-October/033514.html I can provide the input file if that helps. Have a wonderful day! Regards, Dr Sandip Haldar Faculty, SMS, IIT Goa -- ************************************************************************** This e-mail is for the sole use of the intended recipient(s) and may contain confidential and privileged information. If you are not the intended recipient, please contact the sender by reply e-mail and destroy all copies and the original message. Any unauthorized review, use, disclosure, dissemination, forwarding, printing or copying of this email is strictly prohibited and appropriate legal action will be taken. ************************************************************************************************
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