I appreciate if you can clarify this issue.
Thanks, Jianxin From: Gavin Abo <gsabo at crimson.ua.edu<mailto:gs...@crimson.ua.edu>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<= mailto:wien at zeus.theochem.tuwien.ac.at>> List-Post: wien@zeus.theochem.tuwien.ac.at Date: Mon, 11 Feb 2013 14:00:17 -0700 To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto= :wien at zeus.theochem.tuwien.ac.at>> Subject: Re: [Wien] Questions regarding xspec and optic I suggest you upgrade to Wien2k 12.1, unless you want to spend a lot of tim= e making the fixes to the 11.1 source code that have already been corrected= in 12.1. I see the following possible problems that can be avoided by using 12.1 ins= tead 11.1. In your step 4, you are using runsp_lapw for a "complex" calculation. If y= ou look at the script "runsp_lapw" in 11.1, you should find that it always = runs as a "normal" calculation unless you "manually" change it so that it r= uns as a "complex" calculation. An improvement was made in 12.1, so that t= he script "automatically" runs as a "complex" calculation when it detects t= he case.in1c file. I see that you are also using x opticc -so -up. See what is says for SRC_o= ptic of version 12.1 on the updates page: http://www.wien2k.at/reg_user/updates/ On 2/11/2013 8:45 AM, prasenjit roy wrote: Dear WIEN2k users and Prof. Blaha, I am using WIEN11.1 version. While doing the XANES and XMC= D calculations I faced few problems, which I have arranged below. I searche= d the mailing list, and also the Exercise11.pdf<http://www.wien2k.at/reg_us= er/textbooks/WIEN2k_lecture-notes_2011/Exercises_11.pdf> but did not find t= he appropriate solution. My System is Fe2P, S.grp - 189. Metallic. Unitcell= contains 6 Fe (Fe1: 3g, Fe2: 3f site) and 3 P(P1: 2c, P2:1b). 1. For XANES: If my structure file contains atoms with multic= plicity > 1 (in my case, 3), then after making the supercell (1x1x2), if I = remove one 1s electron from Fe1, it actually creating 3 core-holes instead = of 1 (inside the supercell). So How should I create the case.struct file at= the first place? 2. For obtaining XANES without core-hole, { and also with cor= e-hole } do I need to create k-points over the whole BZ ( in chapter 8.16 o= f UG (pp 156), it is written that for X-ray ABS spectra, eigenvalue must be= calculated over whole BZ )? 3. Is the Energy window in case.inxs depends on EMAX, NBANDS = in case.in1c? 4. For XMCD, I need only K-edge . Even for that should I do S= O calculation? If yes, as far as I understood, the lineup of steps will loo= k like this after creating the unit-cell,:: a) Init_lapw ; b) Initso_lapw (= or, symmetso -c ?); c) runsp_lapw -so ; d) x kgen -so ; e) put FERMI in cas= e.in2c ; f) runsp_lapw -so -c -s lapw1 -e lcore ; g) x opticc -so -up ; h) = x joint -up ; i) x kram -up . For more accurate calculation, should I use core-hole appr= oach for XMCD, as suggested here<http://www.wien2k.at/reg_user/textbooks/WI= EN2k_lecture-notes_2011/Ambrosch-Draxl_optics_bse.pdf>? Thank you very much In Advance. With Regards, Prasenjit Roy Radboud University Nijmegen _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>http= ://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _______________________________________________ Wien mailing list Wien at zeus= .theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>http://zeus.t= heochem.tuwien.ac.at/mailman/listinfo/wien --_000_1A9F0F275F0DE54BA1FBF55D068937C72D562E48ECSEXGPMB05winl_ Content-Type: text/html; charset="us-ascii" Content-ID: <BA05225A5CCADA4090CC5541DA177D57 at win.lanl.gov> Content-Transfer-Encoding: quoted-printable <html> <head> <meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3Dus-ascii"= > </head> <body style=3D"color: rgb(0, 0, 0); font-size: 14px; font-family: Calibri, = sans-serif; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-b= reak: after-white-space; "> <div> <div> <div>Hi Gavin, </div> <div><br> </div> <div>>In your step 4, you are using runsp_lapw for a "complex"= calculation. If you look at the script "runsp_lapw" in 11.= 1, you should find that it always runs as a "normal" calculation = unless you "manually" change it so >that it runs as a "co= mplex" calculation. An improvement was made in 12.1, so that the script "automatically&qu= ot; runs as a "complex" calculation when it detects the case.in1c= file.</div> </div> </div> <div><br> </div> <div>I recall I did a quick test with both version 11.1 and version 12.1 wh= en the latter was available. Here is the log</div> <div><br> </div> <div>Version 12. 1</div> <div><br> </div> <div> <div>Wed Jul 11 14:37:36 MST 2012> (x) lapw0 -p</div> <div>Wed Jul 11 14:37:45 MST 2012> (x) lapw1 -up -p -c</div> <div>Wed Jul 11 14:38:22 MST 2012> (x) lapw1 -dn -p -c</div> <div>Wed Jul 11 14:39:00 MST 2012> (x) lapw2 -up -p -c</div> <div>Wed Jul 11 14:39:04 MST 2012> (x) sumpara -up -d</div> <div>Wed Jul 11 14:39:04 MST 2012> (x) lapw2 -dn -p -c</div> <div>Wed Jul 11 14:39:08 MST 2012> (x) sumpara -dn -d</div> <div>Wed Jul 11 14:39:09 MST 2012> (x) lcore -up</div> <div>Wed Jul 11 14:39:09 MST 2012> (x) lcore -dn</div> <div>Wed Jul 11 14:39:09 MST 2012> (x) mixer</div> </div> <div><br> </div> <div><br> </div> <div>Version 11.1</div> <div><br> </div> <div> <div>Wed Jul 11 14:41:22 MST 2012> (x) lapw0 -p</div> <div>Wed Jul 11 14:41:31 MST 2012> (x) lapw1 -c -up -p</div> <div>Wed Jul 11 14:42:10 MST 2012> (x) lapw1 -c -dn -p</div> <div>Wed Jul 11 14:42:49 MST 2012> (x) lapw2 -c -up -p</div> <div>Wed Jul 11 14:42:57 MST 2012> (x) sumpara -up -d</div> <div>Wed Jul 11 14:42:57 MST 2012> (x) lapw2 -c -dn -p</div> <div>Wed Jul 11 14:43:05 MST 2012> (x) sumpara -dn -d</div> <div>Wed Jul 11 14:43:06 MST 2012> (x) lcore -up</div> <div>Wed Jul 11 14:43:06 MST 2012> (x) lcore -dn</div> <div>Wed Jul 11 14:43:07 MST 2012> (x) mixer</div> </div> <div><br> </div> <div>From the log, it seems to me "runsp_lapw" in the version 11.= 1 was doing the same as that in the version 12.1. [On the other hand, with = "so" option, if we "run_lapw", lapw2 will run "com= plex" automatically.]</div> <div>I appreciate if you can clarify this issue. </div> <div><br> </div> <div><br> </div> <div>Thanks, </div> <div><br> </div> <div>Jianxin</div> <div><br> </div> <div><br> </div> <span id=3D"OLK_SRC_BODY_SECTION"> <div style=3D"font-family:Calibri; font-size:11pt; text-align:left; color:b= lack; BORDER-BOTTOM: medium none; BORDER-LEFT: medium none; PADDING-BOTTOM:= 0in; PADDING-LEFT: 0in; PADDING-RIGHT: 0in; BORDER-TOP: #b5c4df 1pt solid;= BORDER-RIGHT: medium none; PADDING-TOP: 3pt"> <span style=3D"font-weight:bold">From: </span>Gavin Abo <<a href=3D"mail= to:gsabo at crimson.ua.edu">gsabo at crimson.ua.edu</a>><br> <span style=3D"font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k= users <<a href=3D"mailto:wien at zeus.theochem.tuwien.ac.at">wien at zeus.the= ochem.tuwien.ac.at</a>><br> <span style=3D"font-weight:bold">Date: </span>Mon, 11 Feb 2013 14:00:17 -07= 00<br> <span style=3D"font-weight:bold">To: </span>A Mailing list for WIEN2k users= <<a href=3D"mailto:wien at zeus.theochem.tuwien.ac.at">wien at zeus.theochem.= tuwien.ac.at</a>><br> <span style=3D"font-weight:bold">Subject: </span>Re: [Wien] Questions regar= ding xspec and optic<br> </div> <div><br> </div> <blockquote id=3D"MAC_OUTLOOK_ATTRIBUTION_BLOCKQUOTE" style=3D"BORDER-LEFT:= #b5c4df 5 solid; PADDING:0 0 0 5; MARGIN:0 0 0 5;"> <div> <div text=3D"#000000" bgcolor=3D"#FFFFFF"> <div class=3D"moz-cite-prefix">I suggest you upgrade to Wien2k 12.1, unless= you want to spend a lot of time making the fixes to the 11.1 source code t= hat have already been corrected in 12.1.<br> <br> I see the following possible problems that can be avoided by using 12.1 ins= tead 11.1.<br> <br> In your step 4, you are using runsp_lapw for a "complex" calculat= ion. If you look at the script "runsp_lapw" in 11.1, you sh= ould find that it always runs as a "normal" calculation unless yo= u "manually" change it so that it runs as a "complex" c= alculation. An improvement was made in 12.1, so that the script "automatically&qu= ot; runs as a "complex" calculation when it detects the case.in1c= file.<br> <br> I see that you are also using x opticc -so -up. See what is says for = SRC_optic of version 12.1 on the updates page:<br> <br> <a class=3D"moz-txt-link-freetext" href=3D"http://www.wien2k.at/reg_user/up= dates/">http://www.wien2k.at/reg_user/updates/</a><br> <br> On 2/11/2013 8:45 AM, prasenjit roy wrote:<br> </div> <blockquote cite=3D"mid:CAFoF3YKcEWC06g45c1aRcWW3bq+0T2bRLb3oZw8SciqtoK= W1dw at mail.gmail.com" type=3D"cite"> Dear WIEN2k users and Prof. Blaha, <div><br> </div> <div><br> </div> <div> I am usi= ng WIEN11.1 version. While doing the XANES and XMCD calculations I faced fe= w problems, which I have arranged below. I searched the mailing list, and a= lso the <a moz-do-not-send=3D"true" href=3D"http://www.wien2k.at/reg_u= ser/textbooks/WIEN2k_lecture-notes_2011/Exercises_11.pdf">Exercise11.pdf</a= > but did not find the appropriate solution. My System is Fe2P, S.grp - 189.= Metallic. Unitcell contains 6 Fe (Fe1: 3g, Fe2: 3f site) and 3 P(P1: = 2c, P2:1b).</div> <div><br> </div> <div> 1. For XANES: If my s= tructure file contains atoms with multicplicity > 1 (in my case, 3), the= n after making the supercell (1x1x2), if I remove one 1s electron from Fe1,= it actually creating 3 core-holes instead of 1 (inside the supercell). So How should I create the case.struct file at the first place?</div> <div><br> </div> <div> 2. For obtaining XANE= S without core-hole, { and also with core-hole } do I need to create k-poin= ts over the whole BZ ( in chapter 8.16 of UG (pp 156), it is written that f= or X-ray ABS spectra, eigenvalue must be calculated over whole BZ )? <= /div> <div><br> </div> <div> 3. Is the Energy wind= ow in case.inxs depends on EMAX, NBANDS in case.in1c?</div> <div><br> </div> <div> 4. For XMCD, I need o= nly K-edge . Even for that should I do SO calculation? If yes, as far as I = understood, the lineup of steps will look like this after creating the unit= -cell,:: a) Init_lapw ; b) Initso_lapw (or, symmetso -c ?); c) runsp_lapw -so ; d) x kgen -so ; e) put FERMI in case.in2c ; f) runsp_lapw -so -c -s = lapw1 -e lcore ; g) x opticc -so -up ; h) x joint -up ; i) x kram -up .</di= v> <div> For more= accurate calculation, should I use core-hole approach for XMCD, = as suggested <a moz-do-not-send=3D"true" href=3D"http://www.wien2k.at/reg_user/textbooks= /WIEN2k_lecture-notes_2011/Ambrosch-Draxl_optics_bse.pdf"> here</a>?</div> <div><br> </div> <div> Thank you very= much In Advance.</div> <div><br> </div> <div><br> </div> <div>With Regards,<br clear=3D"all"> <div>Prasenjit Roy</div> <div>Radboud University</div> <div>Nijmegen</div> </div> <br> <fieldset class=3D"mimeAttachmentHeader"></fieldset> <br> <pre wrap=3D"">_______________________________________________ Wien mailing list <a class=3D"moz-txt-link-abbreviated" href=3D"mailto:Wien at zeus.theochem.tuw= ien.ac.at">Wien at zeus.theochem.tuwien.ac.at</a><a class=3D"moz-txt-link-free= text" href=3D"http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http= ://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></pre> </blockquote> <br> </div> </div> _______________________________________________ Wien mailing list <a href= =3D"mailto:Wien at zeus.theochem.tuwien.ac.at"> Wien at zeus.theochem.tuwien.ac.at</a><a href=3D"http://zeus.theochem.tuwien.a= c.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listi= nfo/wien</a></blockquote> </span> </body> </html> --_000_1A9F0F275F0DE54BA1FBF55D068937C72D562E48ECSEXGPMB05winl_--