Dear Prof. Blaha <br><br> Thanks much for your prompt reply but kindly confirm me a little bit more. I shall be very grateful.<br>You had asked me whether I have RLO. I do have semi-core p states and that's why I am using LO but the problem that I am encountering is that spin-orbit calculation done on the same element by one of my colleague on crystal structure FCC gives optimum volume which is around 10 a. u. different than mine. So I was wondering whether it is only large spin - orbit effect i.e more than 5 Ry (and up to 10 Ry) only or I am missing something in the specs of the spin-orbit calculation of WINE-2K package which I described in the previous mail (given below also).<br>
Could you just kindly confirm this.<br><br>Thank you very much in advance and kind regards<br>V. Mishra<br><br><br><br><br><br>Prof Blaha replied:<br><br>You cannot expect "unique" answers. All this may depend on the system AND on the properties<br>
you are interesting. <br><br>Adding RLO: There is a good reason why N (NO) is the "default" for initso. RLOs are mainly usefull for elements with semicore p-states ( do you have them ??)<br> and for TOTAL ENERGIES.<br>
<br>EMAX in case.in1: This is similar as above: For a bandstructure or DOS emax=5 will be sufficient in most cases. For E-tot (volume optimization, or comparison of two structures) it may not be enough.<br><br>Emax in case.inso is only for "printint" (or DOS).<br>
<br>In the end it is always the same: <br>TEST it yourself for your specific system and propertiy.<br><br><br><br><br>Am 29.02.2012 13:23, schrieb Vinayak Mishra:<br><br>> Dear WIEN 2K users and Dr Blaha,<br>><br>
> I am a regular WIEN2K user. Off late I have started doing spin orbit (SO) calculation of an element. And I want some small confirmation here.<br>><br><br>> For this I have done the normal SR calculation. After this, in order to include SO effect I invoke the command initso_lapw and generate the case.inso file by agreeing for<br>
> default settings for ecverything except when it asks to "Add RLO for NONE, ALL, CHOOSE elements ? (N/a/c)" and for this I select "a". This is how I created inso file. And at the<br><br>> same time I observed that in the case.in1 file emax has changed from default 2.5 to 5. This is the default setting for initso_lapw. Now in order to run SO calculation I invoke the<br>
> command run_lapw -so -ec 0.00001. And this is how I did the calculation at one particular value of emax. Now I am not very clear that if I have to include large spin orbit effect<br><br>> (more than 5 Ry, for which maximum recommended value is 10 Ry), should I change the emax in case.in1 file only or in case.inso file also as I guess emax in case.inso file is for <br>
> printing purpose only.If not so then what is its purpose.<br><br>><br>> I am really sorry for bothering but I just want to confirm this before going ahead.<br>><br>> Thank you very much in advance for your attention and time.<br>
><br>> V. Mishra<br><br>><br><br><br><br><br clear="all"><br>-- <br>\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\<br>Vinayak Mishra<br>Scientific Officer-D<br>Govt. of India, Dept. of Atomic Energy<br>
Bhabha Atomic Research Centre<br>Facility for Electromagnetic Systems, C. A. D.<br><br>IDA Block 'B', 4th Cross Road, Beside St. Aloysius ITI,<br>Autonagar, Visakhapatnam - 530 012, Andhra Pradesh.<br>Tele (o): +91-891-2892166, Fax (o): +91-891-2742460<br>
email : <a href="mailto:v.mishra.11@gmail.com">v.mishra.11@gmail.com</a><br>////////////////////////////////////////////////////////////////////////////<br>