<div dir="ltr"><div>Dear Prof. Balah<br></div><div>I followed the instructions:<br></div><div>1. run normal scf. It was spin-polarized case and I found different scf.energyup and scf.energydn.<br></div><div>2. initso<br></div><div>3. runsp -so<br></div><div>It is done but when I checked the difference of scf.energysoup and scf.energysodn there is no difference. May I know the issue? <br></div><div>Kind regards<br><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jan 14, 2016 at 1:01 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">>> SImple scf runs well but this appear in soc+U in cycle 2 as:<br>
>> hup: Command not found.<br>
>> LAPW0 END<br>
>> LAPW1 END<br>
>> LAPW1 END<br>
>> LAPWSO END<br>
>> LAPW2 END<br>
>> LAPW2 END<br>
>> LAPWDM END<br>
>> CORE END<br>
>> CORE END<br>
>> MIXER END<br>
>> in cycle 2 ETEST: 7.1529263500000000 CTEST: 7.6432934<br>
<br>
<br></span>
>From these large values of ETEST and CTEST I can see that you either did not start with the previous scf-solution, or that you still have the bug in symmetso included (discussed previously in the mailing list), which produces a bad density when the symmetry is reduced due to SO.<br>
<br>
I'd try a runsp -so (but without -orb) first. If it does not help, you have to restart from the beginning using:<br>
<br>
instgen (creation of a new case.inst file, because the number of atoms has changed)<br>
x lstart<br>
x dstart (-up/-dn)<br>
runsp -so<span class=""><br>
<br>
<br>
<br>
On 01/14/2016 09:42 AM, Muhammad Sajjad wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Yes I did save lapw<br>
Use initso<br>
Wien2k 14.2<br>
<br>
<br>
On Thursday, 14 January 2016, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a><br></span><div><div class="h5">
<mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>> wrote:<br>
<br>
Did you do a save_lapw between your steps 1 and 2 [<br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11363.html</a><br>
]?<br>
<br>
Step 2, you prepared all your files manually? There is script<br>
initso_lapw that you can use for that [<br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html</a><br>
].<br>
<br>
Are you using WIEN2k 14.2 with the clmchange patch [<br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html</a><br>
]?<br>
<br>
You checked the error and scf files according to the FAQ and made<br>
sure that you do not have any QTL-B warnings or ghostbands [<br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06051.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06051.html</a><br>
,<br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13577.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13577.html</a><br>
]?<br>
<br>
On 1/14/2016 12:43 AM, Muhammad Sajjad wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
What I did is<br>
1. run simple scf (spin polarized)<br>
2. prepared inputs for SOC and U.<br>
3. runsp_lapw -so -orb -cc 0.0001 -ec 0.0001<br>
The required files are attached herewith.<br>
In structure I have Te3BiPr<br>
<br>
<br>
On Thu, Jan 14, 2016 at 11:38 AM, Lyudmila Dobysheva<br></div></div>
<<javascript:_e(%7B%7D,'cvml','<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a>');><a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a><span class=""><br>
<javascript:_e(%7B%7D,'cvml','<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a>');>> wrote:<br>
<br>
The program came to a wrong way. Why? Nobody can guess without<br>
information. Start from sending files case.inorb, indm,<br>
struct; maybe some other files also have to be sent...<br>
Did you used soc in "SImple scf" that runs well? If not - send<br>
case.inso.<br>
<br>
Best wishes<br>
Lyudmila Dobysheva<br>
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14.01.2016 00:51, Muhammad Sajjad wrote:<br>
<br>
HOw to solve the issue of appearing QTLB erro in soc+U<br>
calculation?<br>
SImple scf runs well but this appear in soc+U in cycle 2 as:<br>
hup: Command not found.<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPWSO END<br>
LAPW2 END<br>
LAPW2 END<br>
LAPWDM END<br>
CORE END<br>
CORE END<br>
MIXER END<br>
in cycle 2 ETEST: 7.1529263500000000 CTEST: 7.6432934<br>
hup: Command not found.<br>
LAPW0 END<br>
ORB END<br>
ORB END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPWSO END<br>
L2main - QTL-B Error<br>
<br>
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KAUST, KSA.<br>
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