[Wien] The calculation principles of X-ray absorption spectra by wien2k
Dear all, I know that the x-ray absorption spectra are calculated for the dipole allowed transitions, generating matrix elements, which are multipliedwith a radial transition probability and the partial densities of states as explained in the userguide. But I want to know more detailed principles employed in Wien2k. However, the references in userguide seem too old to find out. Here are the references mentioned in userguide: Schwarz K., Neckel A and Nordgren J, J.Phys.F:Metal Phys. 9, 2509 (1979) Schwarz K., andWimmer E, J.Phys.F:Metal Phys. 10, 1001 (1980) Neckel A., Schwarz K., Eibler R. and Rastl P. 1975 Microchim.Acta, Suppl.6, 257. Can anybody help me about the references above or recommend some other references about the principles used in Wien2k? I will highly appreciate your help. Best regards. LiLy lily_physics at yahoo.com.sg New Email addresses available on Yahoo! Get the Email name you've always wanted on the new @ymail and @rocketmail. Hurry before someone else does! http://mail.promotions.yahoo.com/newdomains/sg/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080910/2793be43/attachment.html
[Wien] Subscript out of range warning
Dear Prof. Blaha, Thank you for your explanation. The problem was that the forces were too large. I performed the force minimization with min_lapw and the warning disappeared. regards, Yurko 2008/8/11 Peter Blaha : > atest is used in run_lapw to find out whether a certain atom has > forces or not. > > It might point to another incompatibility of Linux/csh/tcsh versions, > which I cannot test. > > If you are somehow familiar with Linux, you may edit $WIENROOT/run_lapw > search for "atest": > set atest=`head -$itest $file.inM |tail -1` > set itest=`echo " $atest[1] + $atest[2] + $atest[3]"|bc` > > and print some variables (echo $itest before the two lines and > echo $atestafter the first line) > > This may give a hint to solve the problem. > > > > Yurko Natanzon schrieb: >> Dear wien2k users, >> I'm running scf calculation of TiO2 (rutile) with GGA-PBE functional >> and other parameters as in the example section of the User manual. >> After each lapw0 cykle I get a warning: >> >> atest: Subscript out of range >> >> However, the calculation continues and finishes normally, and no >> .error files are created. This warning appears twice after succecfull >> LAPW0 end in each SCF cycle. >> >> Could you explain the meaning of this warning and what can be done to >> avoid it? Seems that nobody have posted such question before, the >> maillist search gave no results. >> >> > > -- > - > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > - > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] d5/2 and d3/2 states of tungsten
Dear Wien2k users, I am trying to calculate the density of states of d5/2 and d3/2 states of tungsten using qtl package of wien2k following the instructions manual and have run run_lapw -p -i 200 -ec 0.1 -cc 0.001 -so x qtl -p -so It generates case.inq file as follows -9.0 3.0 Emin Emax 1 number of atoms 1 -1 1 0 iatom,qsplit,symmetrize,locrot3 0 1 2 nL, l-values but resulting case.qtl file gives only zeros (a part of it is shown below). I am not sure where I am going wrong. Any suggestions will be appreciated. Thanks, fislam LATTICE CONST.= 5.9814 5.9814 5.9814 FERMI ENERGY= 1.02990 102 < NMAT < 118 SPIN=1 NAT= 1 SO 0 KLmax 11 JATOM 1 MULT= 1 ISPLIT=-1 tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),d,d3/2(-3/2),,,d3/2(3/2),d5/2(-5/2),d5/2(5/2), -0.95643 1 0.00.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.95643 2 1.0 -0.95645 1 0.00.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.95645 2 1.0 BAND: 23 0.33609 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.33609 2 1.0 0.36760 1 0.00.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.36760 2 1.0 _ Connect to the next generation of MSN Messenger? http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080910/8ee32479/attachment.html
