<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Hmm.... The automatic initialization by -prec 0 was meant for a quick test only. It is the lowest level of precision, and indeed gives a lower basis set size. </div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
As your comparison with Rkm 6.5 shows, it is indeed the core/valence of 3s that gives the change in :RTO, and the basis set size will hardly matter for this.</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
The difference in :ENE is probably because the 3s when being core electrons are treated fully relativistically, whereas they are scalar-relativistic when taken to be valence electrons. </div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
My conclusion remains that it is the core/valence choice of Fe-3s alone that leads to the big change in :RTO, and it remains to be understood why in my initial test case these two different crystals lead to a :RTO that has once a value close to that 15309 (similar
to 3s as core), and once close to 15261 (similar to 2s as valence), although in both of my cases the -ecut 11 has assigned the Fe-3s to be valence electrons.</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Stefaan</div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Van:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> namens Lyudmila <lyuka17@gmail.com><br>
<b>Verzonden:</b> zondag 6 april 2025 18:25<br>
<b>Aan:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Onderwerp:</b> Re: [Wien] different :RTO values</font>
<div> </div>
</div>
<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">06.04.2025 18:23, Stefaan Cottenier via Wien wrote:<br>
> Thanks for checking, and for this additional observation. Agreed, with <br>
> "-ecut -6" it works as usual, but with "-ecut -11" it doesn't. I <br>
> hadn't suspect this as a possible reason. And although I would expect <br>
> that :RTO should be well-defined for either choice, it may be that it <br>
> isn't (maybe it can't handle a 3s and 4s as valence simultaneously?). <br>
> Or it could be a bug.<br>
> For now, I'll calculate my isomer shifts by an additional scf-cycle <br>
> with the 3s as core, as a temporary work-around.<br>
I don't know how automatic initialization works, but do pay attention: <br>
for these two cases<br>
init_lapw -prec 0 -ecut -11 -sp<br>
have put different Rkmax (5.5 and 6.5), in my installation at least.<br>
<br>
But with both Rkm=6.5 there is still a difference<br>
Rkm=6.5 :MMTOT: :ENE :RTO001<br>
test2-core3s-cc0001 13.50740 -18395.45013356 15308.962923<br>
test2-val3s-cc0001 13.61144 -18392.30987127 15261.536598<br>
I'd say, rather large difference in ENE. Maybe it is necessary to <br>
increase Rkm?<br>
<br>
I've tried even to take clm from core3s calculation (correct) and to <br>
continue with val3s,<br>
This has given the same difference in RTO.<br>
<br>
04.04.2025 19:24, Stefaan Cottenier via Wien wrote:<br>
> > I'm puzzled by an observation which I could boil down to the following<br>
> > two simple test cases:<br>
> Dear Stefaan,<br>
><br>
> Yes, this looks a puzzle.<br>
> Usual values in my systems are 15308-15309, the second 15259.503192<br>
> looks wrong.<br>
> I usually take 3s level into the core when choosing E=-6Ry.<br>
> When I have taken 3s as valence I also had the like strangeness.<br>
> If I put 3s into core the result is usual (self consistent calculations):<br>
> test1 val3s :RTO001: 1 192.948473 15115.793018 15308.741492<br>
> test2 val3s :RTO001: 1 144.699393 15116.823666 15261.523059<br>
> test1 core3s :RTO001: 1 6.263063 15302.654746 15308.917809<br>
> test2 core3s :RTO001: 1 5.097620 15303.863569 15308.961190<br>
><br>
> So, when 3s is in core the result looks normal. Do not know why this<br>
> happens...<br>
><br>
> Best wishes<br>
> Lyudmila<br>
><br>
> -- <br>
> Lyudmila Dobysheva<br>
> ------------------<br>
> <a href="http://ftiudm.ru/content/view/25/103/lang,english/">https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fftiudm.ru%2Fcontent%2Fview%2F25%2F103%2Flang%2Cenglish%2F&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185482873%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=BIZ5%2B0Th2wmh0Suj1YGD7xIMNzMtOdlwY2G3ex5KMjs%3D&reserved=0</a>
<br>
> <<a href="http://ftiudm.ru/content/view/25/103/lang,english/">https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fftiudm.ru%2Fcontent%2Fview%2F25%2F103%2Flang%2Cenglish%2F&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185504945%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=lGLu1W5NPBE6uOl8LZYruWyRoZHAq%2F9mfEm4IOXPFtI%3D&reserved=0</a>><br>
> Institute of Physics and Technology,<br>
> Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.<br>
> 426000 Izhevsk Kirov str. 132<br>
> Russia<br>
> ---<br>
> Tel. +7 (34I2)72-87-79 (office), +7 (9I2)OI9-795O (home)<br>
> Skype: lyuka18 (office), lyuka17 (home)<br>
> E-mail: lyuka17@mail.ru (office), lyuka17@gmail.com (home)<br>
><br>
> > For the two attached structure files, do:<br>
> ><br>
> > init_lapw -prec 0 -ecut -11 -sp<br>
> > runsp -i 1<br>
> > grep :RTO001 case.scf<br>
> ><br>
> > For test1, this gives:<br>
> ><br>
> > :RTO001: 1 192.208707 0.000000 15115.811643 15308.020350<br>
> ><br>
> > For test2, the result is:<br>
> ><br>
> > :RTO001: 1 143.691518 0.000000 15115.811674 15259.503192<br>
> ><br>
> > This is in the very first iteration, not self-consistent. But these<br>
> > numbers will not change significantly when going to selfconsistency.<br>
> ><br>
> > You see that the valence contribution to :RTO is very different for<br>
> > both cases, in spite of this being for the same element, with the same<br>
> > R0 value, the same radial grid, the same RMT, the same <br>
> initialization,...<br>
> ><br>
> > I've done several different cases with similar structures, most of<br>
> > them end up like test2, but a few behave as in test1. I guess I'm<br>
> > overlooking something simple, but I don't see why these are different...<br>
> ><br>
> > Any suggestion? (or maybe a check whether you get similar results with<br>
> > this test, to exclude it is an issue of the compute facility?)<br>
> ><br>
> > Thanks,<br>
> > Stefaan<br>
> ><br>
> > _______________________________________________<br>
> > Wien mailing list<br>
> > Wien@zeus.theochem.tuwien.ac.at<br>
> > <br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwien&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185516985%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=ZJKsBUOURrSqqJyaZ228%2BU7h6jA6C08hjZ4evVnpiGo%3D&reserved=0</a>
<br>
> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwien&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185529630%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=n%2Fe30nwIZeeiodhnRDUxhIx2TKh%2FSp%2BEX37vjvOxQNI%3D&reserved=0</a>><br>
> > SEARCH the MAILING-LIST at:<br>
> > <br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.html&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185541975%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=tGVlP0M7sHJ1g7BKWIPgw45Ke4SIPdWMr%2Fv13tuIyts%3D&reserved=0</a>
<br>
> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.html&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185554046%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=JGAuLPNeTu5LFjTQ%2F%2BRI3A68NSBs%2FfCtyLH07OjGajs%3D&reserved=0</a>><br>
><br>
><br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwien&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185566723%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=pBC9RAgEIMq4s5vwWKaOZhc1V7DMMvrRlKNrUDnNPN8%3D&reserved=0</a>
<br>
> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwien&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185578729%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=rFGJPHqowdaQnq9GCQdOi76K9fZRWWb6LrWzkWNm3Yg%3D&reserved=0</a>><br>
> SEARCH the MAILING-LIST at: <br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.html&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185590708%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=BtVym8UII49%2FbVCnUL5GgAK81u1XGaWjVS5qHkn9QTM%3D&reserved=0</a>
<br>
> <<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.html&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185607455%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=EJ%2F887CWNj1KfSZs7wowzkKTeCiBvxzVu4tmkQCkYiI%3D&reserved=0</a>><br>
><br>
> _______________________________________________<br>
> Wien mailing list<br>
> Wien@zeus.theochem.tuwien.ac.at<br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwien&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185625640%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=mPthlU5oYsHfFujtBbsQgxltDFyVarQDzzhln76lLGk%3D&reserved=0</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.html&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185936717%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=A9BRsyj8UJSsFWTydJ%2FOqxth94MOg8Yl6AbfVL7l3%2BM%3D&reserved=0</a><br>
<br>
<br>
-- <br>
Lyudmila Dobysheva<br>
------------------<br>
<a href="http://ftiudm.ru/content/view/25/103/lang,english/">https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fftiudm.ru%2Fcontent%2Fview%2F25%2F103%2Flang%2Cenglish%2F&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185957941%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=kLhgwzKWHtgVZKh4Hd%2BkFVnL7qaQ%2FRLi5a5dYcQaQ%2Fk%3D&reserved=0</a><br>
Institute of Physics and Technology,<br>
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.<br>
426000 Izhevsk Kirov str. 132<br>
Russia<br>
---<br>
Tel. +7 (34I2)72-87-79 (office), +7 (9I2)OI9-795O (home)<br>
Skype: lyuka18 (office), lyuka17 (home)<br>
E-mail: lyuka17@mail.ru (office), lyuka17@gmail.com (home)<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwien&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185972295%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=6toemVYwaxTMAbKiApobVx4P5A2beKw3ghf1CfXTXrA%3D&reserved=0</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">
https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.html&data=05%7C02%7CStefaan.Cottenier%40ugent.be%7C48a320ea0fc0452f347508dd75279bfc%7Cd7811cdeecef496c8f91a1786241b99c%7C1%7C0%7C638795535185985549%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=kWbZLY2CIZPzZUJuPCzZL%2FagkZ%2BB3Hkm8ZJx7z2P4vk%3D&reserved=0</a><br>
</div>
</span></font></div>
</body>
</html>