Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg
I would suggest doing the "cp $WIENROOT/SRC_templates/case.cf_d_eg_t2g case.cf2" again as maybe the pr and ^@ characters got added to the file when you edited the case.cf2. On the other hand, if you accidentally edited case.cf_d_eg_t2g, you would need to extract the original again from WIEN2k_19.1.tar. I ran a quick test and looks like you should be able to change the labels in case.qtltext by changing the first line in case.cf* as shown below: username@computername:~/wiendata/TiC$ cat TiC.inq -9.0 3.0 Emin Emax 2 number of atoms 1 6 0 0 iatom,qsplit,symmetrize,locrot 1 2 nL, l-values 2 -2 0 0 iatom,qsplit,symmetrize,locrot 1 0 nL, l-values username@computername:~/wiendata/TiC$ cp $WIENROOT/SRC_templates/template.cf_d_eg_t2g TiC.cf1 username@computername:~/wiendata/TiC$ head -1 TiC.cf1 # eg t2g username@computername:~/wiendata/TiC$ x qtl STOP QTL END 0.2u 0.0s 0:00.32 100.0% 0+0k 0+648io 0pf+0w username@computername:~/wiendata/TiC$ cat TiC.qtltext Ordering of DOS in QTL file for: TiC atom 1 ordering of projected DOS d,eg,t2g user's splitting atom 2 ordering of projected DOS s, Data for interstital DOS correspond to atom index 3 username@computername:~/wiendata/TiC$ gedit TiC.cf1 username@computername:~/wiendata/TiC$ head -1 TiC.cf1 # mylabel t2g username@computername:~/wiendata/TiC$ x qtl STOP QTL END 0.2u 0.0s 0:00.32 96.8% 0+0k 0+648io 0pf+0w username@computername:~/wiendata/TiC$ cat TiC.qtltext Ordering of DOS in QTL file for: TiC atom 1 ordering of projected DOS d,mylabel,t2g user's splitting atom 2 ordering of projected DOS s, Data for interstital DOS correspond to atom index 3 On 3/28/2020 12:50 AM, Wasim Raja Mondal wrote: This is the output of my case.qtltext which is wrong with the *. Ordering of DOS in QTL file for: blebleble atom 1 ordering of projected DOS s, p,px,py,pz, real basis atom 2 ordering of projected DOS d,pr,pr, pr,pr, user's splitting pr,pr, ^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@ d,pr,pr, pr,pr, user's splitting Data for interstital DOS correspond to atom index 3 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg
This is the output of my case.qtltext which is wrong with the *. Ordering of DOS in QTL file for: blebleble atom 1 ordering of projected DOS s, p,px,py,pz, real basis atom 2 ordering of projected DOS d,pr,pr, pr,pr, user's splitting pr,pr, ^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@ d,pr,pr, pr,pr, user's splitting Data for interstital DOS correspond to atom index3 ~ ~ On Sat, Mar 28, 2020 at 2:37 AM Gavin Abo wrote: > In line 1 of case.cf2 below that you copied from > $WIENROOT/SRC_templates/case.cf_d_eg_t2g case.cf2, first value (0.) goes > in the "Real part of unitary matrix" and second value (0.) goes in the > "Imaginary part of unitary matrix", then real and imaginary values keep > repeating throughout the line. Look under those same heading that should > be printed in case.outputq, which seems to make it clearer what values are > being read from case.cf2. > > The $WIENROOT/SRC_qtl/comment file has: > > *They [the *] mark which diagonal matrix elements should be summed over to > obtain e.g. total j=1/2 density instead of the projection 1/2, -1/2, and > 1/2,1/2.* > > The $WIENROOT/SRC_qtl/QTL-tehnical-report.pdf file has: > > *For QSPLIT = 6 (unitary transformation prepared by user) the unitary > matrices are read as in original Kune's QTL: for atom type i they are > stored in unit 50+i and ordered according to increasing **L**.* > > > *Note that matrices in SRC_templates may be used, after replacing stars > with spaces. * > > Looking a qtl.def, it seems the "50+i" would be "32+i" in WIEN2k 19.1. Is > the error you are getting perhaps from deleting the * instead of replacing > the star with a whitespace? > > Since the unitary matrices are read as in the original Kune's QTL, I'm > guessing the * still functions for giving the density instead of a > projection. In case.outputq with and without the * you'll probably see a > difference under the BLOCKING SUMMARY. Of note, SUMA keyword is no longer > used as that was removed probably in WIEN2k 08.2 as seen by the "enhanced > version with much more userfriendly input" statement next to SRC_qtl on the > updates page at [1]. You may also be interested in reading the past thread > of posts at [2]. > [1] http://www.wien2k.at/reg_user/updates/ > [2] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18402.html > > On 3/27/2020 8:57 PM, Wasim Raja Mondal wrote: > > Thank you Gavin for your reply. You were right. At least qsplit=6 is > working in wien2k. I am trying to understand the template is given for > case.cf_t2g_eg. What are * here. If I remove *, it is giving error but with > * it is not giving error. Below the templet I took for cf_t2g_eg: > > 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. > 0. 0. 0. 0. > > *0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. > 0. 0. 0. 0. Eg > > -0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. > 0. 0. 0. 0. > > 0. 0. 0.70710678 0. 0. 0. -.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. > 0. 0. 0. 0. > > *0. 0. 0.70710678 0. 0. 0. .70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. > 0. 0. 0. 0. T2g > > 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. > > *0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. > 0.70710678 0. Eg > > 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0.70710678 0. 0. 0. 0. 0. 0. 0. > 0.70710678 0. > > 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. > -.70710678 0. 0. 0. > > *0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. .70710678 > 0. 0. 0. T2g > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg
In line 1 of case.cf2 below that you copied from $WIENROOT/SRC_templates/case.cf_d_eg_t2g case.cf2, first value (0.) goes in the "Real part of unitary matrix" and second value (0.) goes in the "Imaginary part of unitary matrix", then real and imaginary values keep repeating throughout the line. Look under those same heading that should be printed in case.outputq, which seems to make it clearer what values are being read from case.cf2. The $WIENROOT/SRC_qtl/comment file has: /They [the *] mark which diagonal matrix elements should be summed over to obtain e.g. total j=1/2 density instead of the projection 1/2, -1/2, and 1/2,1/2./ The $WIENROOT/SRC_qtl/QTL-tehnical-report.pdf file has: /For QSPLIT = 6 (unitary transformation prepared by user) the unitary matrices are read as in original Kune's QTL: for atom type i they are stored in unit 50+i and ordered according to increasing //L//./ /Note that matrices in SRC_templates may be used, after replacing stars with spaces. / Looking a qtl.def, it seems the "50+i" would be "32+i" in WIEN2k 19.1. Is the error you are getting perhaps from deleting the * instead of replacing the star with a whitespace? Since the unitary matrices are read as in the original Kune's QTL, I'm guessing the * still functions for giving the density instead of a projection. In case.outputq with and without the * you'll probably see a difference under the BLOCKING SUMMARY. Of note, SUMA keyword is no longer used as that was removed probably in WIEN2k 08.2 as seen by the "enhanced version with much more userfriendly input" statement next to SRC_qtl on the updates page at [1]. You may also be interested in reading the past thread of posts at [2]. [1] http://www.wien2k.at/reg_user/updates/ [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18402.html On 3/27/2020 8:57 PM, Wasim Raja Mondal wrote: Thank you Gavin for your reply. You were right. At least qsplit=6 is working in wien2k. I am trying to understand the template is given for case.cf_t2g_eg. What are * here. If I remove *, it is giving error but with * it is not giving error. Below the templet I took for cf_t2g_eg: 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. *0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. Eg -0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. -.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. *0. 0. 0.70710678 0. 0. 0. .70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. T2g 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. *0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. Eg 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. -0.70710678 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. -.70710678 0. 0. 0. *0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.70710678 0. 0. 0. .70710678 0. 0. 0. T2g ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
