Dear Prof. Hutter,<div><br></div><div>I did use "ADDED_MOS 9 10" in the input file. But as seen in the output file, the numbers of added_mos for spin-up and spin-down are both nine.</div><div><img alt="Xnip2022-08-15_19-42-06.jpg" data-iml="157295.60000002384" width="921px" height="306px" src="cid:e56130c9-4e61-4ff9-a3aa-720b666fa53f"><br><br></div><div>Regards,</div><div>Hongyang</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年8月15日星期一 UTC+10 19:40:25<jgh> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">ADDED_MOS {Integer} ...
<br>Number of additional MOS added for each spin. Use -1 to add all available. alpha/beta spin can be specified independently (if spin-polarized calculation requested).
<br>This keyword cannot be repeated and it expects a list of integers.
<br>Default value: 0
<br>
<br>For UKS calculations this means for example
<br>
<br>ADDED_MOS 10 11
<br>
<br>or to make it simple use -1 to get all states.
<br>
<br>regards
<br>
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of <a href data-email-masked rel="nofollow">ma455...@gmail.com</a> <<a href data-email-masked rel="nofollow">ma455...@gmail.com</a>>
<br>Sent: Monday, August 15, 2022 2:08 AM
<br>To: cp2k
<br>Subject: [CP2K:17477] Re: How to add MOS independently for spin up and spin down
<br>
<br>Hi,
<br>
<br>I was wondering anyone have experienced this issue? If the numbers of orbitals of spin-up and spin-down are different, then g-tensor calculation would be terminated.. So adding MOS independently for spin-up and spin-down would be necessary.
<br>
<br>Thanks,
<br>Hongyang
<br>
<br>在2022年7月28日星期四 UTC+10 11:00:45<<a href data-email-masked rel="nofollow">ma455...@gmail.com</a>> 写道：
<br>Hi,
<br>
<br>I'm a newbie using cp2k/<a href="http://9.1.0." target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://9.1.0.&source=gmail&ust=1660642849199000&usg=AOvVaw2AKcm1LliZxirHxSaNkkme">9.1.0.</a><<a href="http://9.1.0" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://9.1.0&source=gmail&ust=1660642849199000&usg=AOvVaw2Aws9nnBlQlXuu5uD7HjGd">http://9.1.0</a>.> I tried to use LSD and ADDED_MOS to add the MOS independenly for spin up and spin down. But based on the output file, it seems 9 MOS are added both in spin up and spin down rather than 9 MOS for spin up and 10 for spin down as what I set in the input file. I'm wondering did I make any mistake in the input file? How could I add different number of MOS on spin up and down states?
<br>
<br>Best,
<br>Hongyang
<br>
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