Re: [Wien] DOS with GGA+U and SO
Dear Dr. Fecher, dear Dr. Tran, Thank you for the answer. The first think I did, was to follow w2web. According to the Userguide, the options for lapw2, qtl, and tetra (the DOS-relevant programs) are following: x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help files -emin X -all X Y] x qtl [ -up/dn -so -p -hf] x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2] There is no -orb option in any of them. I tried several different options today, each time after a fresh scf cycle. It does not work, and the position of f-levels in DOS is different than in Band-structure. At this point it seems that DOS does not take into account +U, because it seems the SO split (approx. 1eV broadening) of the f-levels is present in DOS. Also, it's not the wrong Fermi level position in case.insp, the spin-split of f-levels is also different in DOS and in Band-structure. Here is the last part of the :log file, of of SCF, the DOS, and the band structure, all automatically using w2web: Tue Jul 30 09:45:50 CEST 2013 (x) lcore -up Tue Jul 30 09:45:50 CEST 2013 (x) lcore -dn Tue Jul 30 09:45:50 CEST 2013 (x) mixer -orb Tue Jul 30 09:45:51 CEST 2013 (x) lapw0 -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -up -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -dn -p Tue Jul 30 09:45:52 CEST 2013 (x) lapw1 -up -p Tue Jul 30 09:45:54 CEST 2013 (x) lapw1 -dn -p Tue Jul 30 09:45:57 CEST 2013 (x) lapwso -up -orb -p Tue Jul 30 09:46:01 CEST 2013 (x) lapw2 -up -p -c -so Tue Jul 30 09:46:03 CEST 2013 (x) sumpara -up -d Tue Jul 30 09:46:03 CEST 2013 (x) lapw2 -dn -p -c -so Tue Jul 30 09:46:05 CEST 2013 (x) sumpara -dn -d Tue Jul 30 09:46:05 CEST 2013 (x) lapwdm -up -p -c -so Tue Jul 30 09:46:08 CEST 2013 (x) sumpara -du -d Tue Jul 30 09:46:08 CEST 2013 (x) lcore -up Tue Jul 30 09:46:08 CEST 2013 (x) lcore -dn Tue Jul 30 09:46:08 CEST 2013 (x) mixer -orb ***end of SCF, beginning of DOS: Tue Jul 30 09:47:14 CEST 2013 (x) qtl -p -up -so Tue Jul 30 09:48:04 CEST 2013 (x) tetra -p -up ***end of DOS, beginning of Band-structure Tue Jul 30 09:50:36 CEST 2013 (x) lapw1 -band -p -up -orb Tue Jul 30 09:50:44 CEST 2013 (x) lapw1 -band -p -dn -orb Tue Jul 30 09:50:52 CEST 2013 (x) lapwso -p -up -orb Tue Jul 30 09:51:17 CEST 2013 (x) spaghetti -p -up -so This produces different position (and splitting, so its not the Fermi level shift) of the f-levels of bulk Gd. Would you be able to provide a sequence of programs after SCF, which produces the correct DOS with both GGA+U and SO? Regards, Lukasz On 7/30/2013 8:26 AM, Fecher, Gerhard wrote: -orb forgotten or applied twice for the band structure ? first case 4f is to close to EF second case it is twice as far away from EF as compared to the DOS sometimes its easier to use w2web to see what switches are needed instead to guess what switch to use at the command line ? x something -arbitraryswitch ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly after SCF (x lapw2 -qtl -up -so, x qtl -up -so). The position of the f-bands comes out different in DOS and different in band-structure calculation (which I perform after DOS calculation). I suspect either that SO is not on when calculating DOS... It would help me if an expert could list the correct sequence of programs after SCF to obtain the correct DOS with GGA+U and SO. Regards, Lukasz ___ 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 ___ 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] DOS with GGA+U and SO
Hi Lukasz, I think the problem with your calculation is due to what was suggested by Gerhard: you included the contribution of U twice. You can get some hints from the flow of SCF: Tue Jul 30 09:45:52 CEST 2013 (x) lapw1 -up -p Tue Jul 30 09:45:54 CEST 2013 (x) lapw1 -dn -p Tue Jul 30 09:45:57 CEST 2013 (x) lapwso -up -orb -p So when you calculate DOS, do not include -orb when you run lapw1, and use -orb only when running lapwso. The reason for this is that: in GGA+U+SO calculation, the contribution of +U is taken into account together with the second-order variational consideration of SOC, so -orb should not be included in lapw1, which solves the KS equations without SOC. I hope it helps. Hong 于 2013/7/30 16:42, pl...@physics.ucdavis.edu 写道: Dear Dr. Fecher, dear Dr. Tran, Thank you for the answer. The first think I did, was to follow w2web. According to the Userguide, the options for lapw2, qtl, and tetra (the DOS-relevant programs) are following: x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help files -emin X -all X Y] x qtl [ -up/dn -so -p -hf] x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2] There is no -orb option in any of them. I tried several different options today, each time after a fresh scf cycle. It does not work, and the position of f-levels in DOS is different than in Band-structure. At this point it seems that DOS does not take into account +U, because it seems the SO split (approx. 1eV broadening) of the f-levels is present in DOS. Also, it's not the wrong Fermi level position in case.insp, the spin-split of f-levels is also different in DOS and in Band-structure. Here is the last part of the :log file, of of SCF, the DOS, and the band structure, all automatically using w2web: Tue Jul 30 09:45:50 CEST 2013 (x) lcore -up Tue Jul 30 09:45:50 CEST 2013 (x) lcore -dn Tue Jul 30 09:45:50 CEST 2013 (x) mixer -orb Tue Jul 30 09:45:51 CEST 2013 (x) lapw0 -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -up -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -dn -p Tue Jul 30 09:45:52 CEST 2013 (x) lapw1 -up -p Tue Jul 30 09:45:54 CEST 2013 (x) lapw1 -dn -p Tue Jul 30 09:45:57 CEST 2013 (x) lapwso -up -orb -p Tue Jul 30 09:46:01 CEST 2013 (x) lapw2 -up -p -c -so Tue Jul 30 09:46:03 CEST 2013 (x) sumpara -up -d Tue Jul 30 09:46:03 CEST 2013 (x) lapw2 -dn -p -c -so Tue Jul 30 09:46:05 CEST 2013 (x) sumpara -dn -d Tue Jul 30 09:46:05 CEST 2013 (x) lapwdm -up -p -c -so Tue Jul 30 09:46:08 CEST 2013 (x) sumpara -du -d Tue Jul 30 09:46:08 CEST 2013 (x) lcore -up Tue Jul 30 09:46:08 CEST 2013 (x) lcore -dn Tue Jul 30 09:46:08 CEST 2013 (x) mixer -orb ***end of SCF, beginning of DOS: Tue Jul 30 09:47:14 CEST 2013 (x) qtl -p -up -so Tue Jul 30 09:48:04 CEST 2013 (x) tetra -p -up ***end of DOS, beginning of Band-structure Tue Jul 30 09:50:36 CEST 2013 (x) lapw1 -band -p -up -orb Tue Jul 30 09:50:44 CEST 2013 (x) lapw1 -band -p -dn -orb Tue Jul 30 09:50:52 CEST 2013 (x) lapwso -p -up -orb Tue Jul 30 09:51:17 CEST 2013 (x) spaghetti -p -up -so This produces different position (and splitting, so its not the Fermi level shift) of the f-levels of bulk Gd. Would you be able to provide a sequence of programs after SCF, which produces the correct DOS with both GGA+U and SO? Regards, Lukasz On 7/30/2013 8:26 AM, Fecher, Gerhard wrote: -orb forgotten or applied twice for the band structure ? first case 4f is to close to EF second case it is twice as far away from EF as compared to the DOS sometimes its easier to use w2web to see what switches are needed instead to guess what switch to use at the command line ? x something -arbitraryswitch ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly after SCF (x lapw2 -qtl -up -so, x qtl -up -so). The position of the f-bands comes out different in DOS and different in band-structure calculation (which I perform after DOS calculation). I suspect either that SO is not on when calculating DOS... It would help me if an expert could list the correct sequence of programs after SCF to obtain the correct DOS with GGA+U and SO. Regards, Lukasz
Re: [Wien] DOS with GGA+U and SO
Dear Hong, Thank you for the comment. Unfortunately it does not help. As far as I understand one should use x qtl program when calculating DOS with SO, and when one needs properties of f-levels. This is what I did after the SCF cycle, as shown in my previous email. I have a feeling that I am missing the correct flow of programs after the SCF cycle. I would appreciate further advice from the experts... Regards, Lukasz On 7/30/2013 10:57 AM, Hong Jiang wrote: Hi Lukasz, I think the problem with your calculation is due to what was suggested by Gerhard: you included the contribution of U twice. You can get some hints from the flow of SCF: Tue Jul 30 09:45:52 CEST 2013 (x) lapw1 -up -p Tue Jul 30 09:45:54 CEST 2013 (x) lapw1 -dn -p Tue Jul 30 09:45:57 CEST 2013 (x) lapwso -up -orb -p So when you calculate DOS, do not include -orb when you run lapw1, and use -orb only when running lapwso. The reason for this is that: in GGA+U+SO calculation, the contribution of +U is taken into account together with the second-order variational consideration of SOC, so -orb should not be included in lapw1, which solves the KS equations without SOC. I hope it helps. Hong ° 2013/7/30 16:42, pl...@physics.ucdavis.edu ʹ: Dear Dr. Fecher, dear Dr. Tran, Thank you for the answer. The first think I did, was to follow w2web. According to the Userguide, the options for lapw2, qtl, and tetra (the DOS-relevant programs) are following: x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help files -emin X -all X Y] x qtl [ -up/dn -so -p -hf] x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2] There is no -orb option in any of them. I tried several different options today, each time after a fresh scf cycle. It does not work, and the position of f-levels in DOS is different than in Band-structure. At this point it seems that DOS does not take into account +U, because it seems the SO split (approx. 1eV broadening) of the f-levels is present in DOS. Also, it's not the wrong Fermi level position in case.insp, the spin-split of f-levels is also different in DOS and in Band-structure. Here is the last part of the :log file, of of SCF, the DOS, and the band structure, all automatically using w2web: Tue Jul 30 09:45:50 CEST 2013 (x) lcore -up Tue Jul 30 09:45:50 CEST 2013 (x) lcore -dn Tue Jul 30 09:45:50 CEST 2013 (x) mixer -orb Tue Jul 30 09:45:51 CEST 2013 (x) lapw0 -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -up -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -dn -p Tue Jul 30 09:45:52 CEST 2013 (x) lapw1 -up -p Tue Jul 30 09:45:54 CEST 2013 (x) lapw1 -dn -p Tue Jul 30 09:45:57 CEST 2013 (x) lapwso -up -orb -p Tue Jul 30 09:46:01 CEST 2013 (x) lapw2 -up -p -c -so Tue Jul 30 09:46:03 CEST 2013 (x) sumpara -up -d Tue Jul 30 09:46:03 CEST 2013 (x) lapw2 -dn -p -c -so Tue Jul 30 09:46:05 CEST 2013 (x) sumpara -dn -d Tue Jul 30 09:46:05 CEST 2013 (x) lapwdm -up -p -c -so Tue Jul 30 09:46:08 CEST 2013 (x) sumpara -du -d Tue Jul 30 09:46:08 CEST 2013 (x) lcore -up Tue Jul 30 09:46:08 CEST 2013 (x) lcore -dn Tue Jul 30 09:46:08 CEST 2013 (x) mixer -orb ***end of SCF, beginning of DOS: Tue Jul 30 09:47:14 CEST 2013 (x) qtl -p -up -so Tue Jul 30 09:48:04 CEST 2013 (x) tetra -p -up ***end of DOS, beginning of Band-structure Tue Jul 30 09:50:36 CEST 2013 (x) lapw1 -band -p -up -orb Tue Jul 30 09:50:44 CEST 2013 (x) lapw1 -band -p -dn -orb Tue Jul 30 09:50:52 CEST 2013 (x) lapwso -p -up -orb Tue Jul 30 09:51:17 CEST 2013 (x) spaghetti -p -up -so This produces different position (and splitting, so its not the Fermi level shift) of the f-levels of bulk Gd. Would you be able to provide a sequence of programs after SCF, which produces the correct DOS with both GGA+U and SO? Regards, Lukasz On 7/30/2013 8:26 AM, Fecher, Gerhard wrote: -orb forgotten or applied twice for the band structure ? first case 4f is to close to EF second case it is twice as far away from EF as compared to the DOS sometimes its easier to use w2web to see what switches are needed instead to guess what switch to use at the command line ? x something -arbitraryswitch ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear
Re: [Wien] DOS with GGA+U and SO
Hi Lukasz, After the scf cycle, do the following x lapw2 -up -p -c -so -qtl x lapw2 -dn -p -c -so -qtl prepare your case.int file according to the case.qtlup / case.qtldn files generated at the steps above. Then: x tetra -up x tetra -dn dosplot -up dosplot -dn Best Regards, Jose On 30-07-2013 05:42, pl...@physics.ucdavis.edu wrote: Dear Dr. Fecher, dear Dr. Tran, Thank you for the answer. The first think I did, was to follow w2web. According to the Userguide, the options for lapw2, qtl, and tetra (the DOS-relevant programs) are following: x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help files -emin X -all X Y] x qtl [ -up/dn -so -p -hf] x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2] There is no -orb option in any of them. I tried several different options today, each time after a fresh scf cycle. It does not work, and the position of f-levels in DOS is different than in Band-structure. At this point it seems that DOS does not take into account +U, because it seems the SO split (approx. 1eV broadening) of the f-levels is present in DOS. Also, it's not the wrong Fermi level position in case.insp, the spin-split of f-levels is also different in DOS and in Band-structure. Here is the last part of the :log file, of of SCF, the DOS, and the band structure, all automatically using w2web: Tue Jul 30 09:45:50 CEST 2013 (x) lcore -up Tue Jul 30 09:45:50 CEST 2013 (x) lcore -dn Tue Jul 30 09:45:50 CEST 2013 (x) mixer -orb Tue Jul 30 09:45:51 CEST 2013 (x) lapw0 -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -up -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -dn -p Tue Jul 30 09:45:52 CEST 2013 (x) lapw1 -up -p Tue Jul 30 09:45:54 CEST 2013 (x) lapw1 -dn -p Tue Jul 30 09:45:57 CEST 2013 (x) lapwso -up -orb -p Tue Jul 30 09:46:01 CEST 2013 (x) lapw2 -up -p -c -so Tue Jul 30 09:46:03 CEST 2013 (x) sumpara -up -d Tue Jul 30 09:46:03 CEST 2013 (x) lapw2 -dn -p -c -so Tue Jul 30 09:46:05 CEST 2013 (x) sumpara -dn -d Tue Jul 30 09:46:05 CEST 2013 (x) lapwdm -up -p -c -so Tue Jul 30 09:46:08 CEST 2013 (x) sumpara -du -d Tue Jul 30 09:46:08 CEST 2013 (x) lcore -up Tue Jul 30 09:46:08 CEST 2013 (x) lcore -dn Tue Jul 30 09:46:08 CEST 2013 (x) mixer -orb ***end of SCF, beginning of DOS: Tue Jul 30 09:47:14 CEST 2013 (x) qtl -p -up -so Tue Jul 30 09:48:04 CEST 2013 (x) tetra -p -up ***end of DOS, beginning of Band-structure Tue Jul 30 09:50:36 CEST 2013 (x) lapw1 -band -p -up -orb Tue Jul 30 09:50:44 CEST 2013 (x) lapw1 -band -p -dn -orb Tue Jul 30 09:50:52 CEST 2013 (x) lapwso -p -up -orb Tue Jul 30 09:51:17 CEST 2013 (x) spaghetti -p -up -so This produces different position (and splitting, so its not the Fermi level shift) of the f-levels of bulk Gd. Would you be able to provide a sequence of programs after SCF, which produces the correct DOS with both GGA+U and SO? Regards, Lukasz On 7/30/2013 8:26 AM, Fecher, Gerhard wrote: -orb forgotten or applied twice for the band structure ? first case 4f is to close to EF second case it is twice as far away from EF as compared to the DOS sometimes its easier to use w2web to see what switches are needed instead to guess what switch to use at the command line ? x something -arbitraryswitch ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly after SCF (x lapw2 -qtl -up -so, x qtl -up -so). The position of the f-bands comes out different in DOS and different in band-structure calculation (which I perform after DOS calculation). I suspect either that SO is not on when calculating DOS... It would help me if an expert could list the correct sequence of programs after SCF to obtain the correct DOS with GGA+U and SO. Regards, Lukasz ___ 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
Re: [Wien] DOS with GGA+U and SO
Hi Lukasz, Sorry, I did'nt care you want to use the qtl program. In this case do, after the scf cycle: x qtl -up -p -so x tetra -up dosplot -up Regards Jose On 30-07-2013 08:14, Jose Mestnik Filho wrote: Hi Lukasz, After the scf cycle, do the following x lapw2 -up -p -c -so -qtl x lapw2 -dn -p -c -so -qtl prepare your case.int file according to the case.qtlup / case.qtldn files generated at the steps above. Then: x tetra -up x tetra -dn dosplot -up dosplot -dn Best Regards, Jose On 30-07-2013 05:42, pl...@physics.ucdavis.edu wrote: Dear Dr. Fecher, dear Dr. Tran, Thank you for the answer. The first think I did, was to follow w2web. According to the Userguide, the options for lapw2, qtl, and tetra (the DOS-relevant programs) are following: x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help files -emin X -all X Y] x qtl [ -up/dn -so -p -hf] x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2] There is no -orb option in any of them. I tried several different options today, each time after a fresh scf cycle. It does not work, and the position of f-levels in DOS is different than in Band-structure. At this point it seems that DOS does not take into account +U, because it seems the SO split (approx. 1eV broadening) of the f-levels is present in DOS. Also, it's not the wrong Fermi level position in case.insp, the spin-split of f-levels is also different in DOS and in Band-structure. Here is the last part of the :log file, of of SCF, the DOS, and the band structure, all automatically using w2web: Tue Jul 30 09:45:50 CEST 2013 (x) lcore -up Tue Jul 30 09:45:50 CEST 2013 (x) lcore -dn Tue Jul 30 09:45:50 CEST 2013 (x) mixer -orb Tue Jul 30 09:45:51 CEST 2013 (x) lapw0 -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -up -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -dn -p Tue Jul 30 09:45:52 CEST 2013 (x) lapw1 -up -p Tue Jul 30 09:45:54 CEST 2013 (x) lapw1 -dn -p Tue Jul 30 09:45:57 CEST 2013 (x) lapwso -up -orb -p Tue Jul 30 09:46:01 CEST 2013 (x) lapw2 -up -p -c -so Tue Jul 30 09:46:03 CEST 2013 (x) sumpara -up -d Tue Jul 30 09:46:03 CEST 2013 (x) lapw2 -dn -p -c -so Tue Jul 30 09:46:05 CEST 2013 (x) sumpara -dn -d Tue Jul 30 09:46:05 CEST 2013 (x) lapwdm -up -p -c -so Tue Jul 30 09:46:08 CEST 2013 (x) sumpara -du -d Tue Jul 30 09:46:08 CEST 2013 (x) lcore -up Tue Jul 30 09:46:08 CEST 2013 (x) lcore -dn Tue Jul 30 09:46:08 CEST 2013 (x) mixer -orb ***end of SCF, beginning of DOS: Tue Jul 30 09:47:14 CEST 2013 (x) qtl -p -up -so Tue Jul 30 09:48:04 CEST 2013 (x) tetra -p -up ***end of DOS, beginning of Band-structure Tue Jul 30 09:50:36 CEST 2013 (x) lapw1 -band -p -up -orb Tue Jul 30 09:50:44 CEST 2013 (x) lapw1 -band -p -dn -orb Tue Jul 30 09:50:52 CEST 2013 (x) lapwso -p -up -orb Tue Jul 30 09:51:17 CEST 2013 (x) spaghetti -p -up -so This produces different position (and splitting, so its not the Fermi level shift) of the f-levels of bulk Gd. Would you be able to provide a sequence of programs after SCF, which produces the correct DOS with both GGA+U and SO? Regards, Lukasz On 7/30/2013 8:26 AM, Fecher, Gerhard wrote: -orb forgotten or applied twice for the band structure ? first case 4f is to close to EF second case it is twice as far away from EF as compared to the DOS sometimes its easier to use w2web to see what switches are needed instead to guess what switch to use at the command line ? x something -arbitraryswitch ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly after SCF (x lapw2 -qtl -up -so, x qtl -up -so). The position of the f-bands comes out different in DOS and different in band-structure calculation (which I perform after DOS calculation). I suspect either that SO is not on when calculating DOS... It would help me if an expert could list the correct sequence of programs after SCF to obtain the correct DOS with GGA+U and SO. Regards, Lukasz ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST
Re: [Wien] DOS with GGA+U and SO
Dear Jose, Thank you for your emails, but this does not solve my problem. If you look at one of my previous emails you could see, that this is exactly what I did. And this produces different position of the f-levels in DOS and in Band-structure for the bulk Gd. Regards, Lukasz On 7/30/2013 1:59 PM, Jose Mestnik Filho wrote: Hi Lukasz, Sorry, I did'nt care you want to use the qtl program. In this case do, after the scf cycle: x qtl -up -p -so x tetra -up dosplot -up Regards Jose On 30-07-2013 08:14, Jose Mestnik Filho wrote: Hi Lukasz, After the scf cycle, do the following x lapw2 -up -p -c -so -qtl x lapw2 -dn -p -c -so -qtl prepare your case.int file according to the case.qtlup / case.qtldn files generated at the steps above. Then: x tetra -up x tetra -dn dosplot -up dosplot -dn Best Regards, Jose On 30-07-2013 05:42, pl...@physics.ucdavis.edu wrote: Dear Dr. Fecher, dear Dr. Tran, Thank you for the answer. The first think I did, was to follow w2web. According to the Userguide, the options for lapw2, qtl, and tetra (the DOS-relevant programs) are following: x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help files -emin X -all X Y] x qtl [ -up/dn -so -p -hf] x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2] There is no -orb option in any of them. I tried several different options today, each time after a fresh scf cycle. It does not work, and the position of f-levels in DOS is different than in Band-structure. At this point it seems that DOS does not take into account +U, because it seems the SO split (approx. 1eV broadening) of the f-levels is present in DOS. Also, it's not the wrong Fermi level position in case.insp, the spin-split of f-levels is also different in DOS and in Band-structure. Here is the last part of the :log file, of of SCF, the DOS, and the band structure, all automatically using w2web: Tue Jul 30 09:45:50 CEST 2013 (x) lcore -up Tue Jul 30 09:45:50 CEST 2013 (x) lcore -dn Tue Jul 30 09:45:50 CEST 2013 (x) mixer -orb Tue Jul 30 09:45:51 CEST 2013 (x) lapw0 -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -up -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -dn -p Tue Jul 30 09:45:52 CEST 2013 (x) lapw1 -up -p Tue Jul 30 09:45:54 CEST 2013 (x) lapw1 -dn -p Tue Jul 30 09:45:57 CEST 2013 (x) lapwso -up -orb -p Tue Jul 30 09:46:01 CEST 2013 (x) lapw2 -up -p -c -so Tue Jul 30 09:46:03 CEST 2013 (x) sumpara -up -d Tue Jul 30 09:46:03 CEST 2013 (x) lapw2 -dn -p -c -so Tue Jul 30 09:46:05 CEST 2013 (x) sumpara -dn -d Tue Jul 30 09:46:05 CEST 2013 (x) lapwdm -up -p -c -so Tue Jul 30 09:46:08 CEST 2013 (x) sumpara -du -d Tue Jul 30 09:46:08 CEST 2013 (x) lcore -up Tue Jul 30 09:46:08 CEST 2013 (x) lcore -dn Tue Jul 30 09:46:08 CEST 2013 (x) mixer -orb ***end of SCF, beginning of DOS: Tue Jul 30 09:47:14 CEST 2013 (x) qtl -p -up -so Tue Jul 30 09:48:04 CEST 2013 (x) tetra -p -up ***end of DOS, beginning of Band-structure Tue Jul 30 09:50:36 CEST 2013 (x) lapw1 -band -p -up -orb Tue Jul 30 09:50:44 CEST 2013 (x) lapw1 -band -p -dn -orb Tue Jul 30 09:50:52 CEST 2013 (x) lapwso -p -up -orb Tue Jul 30 09:51:17 CEST 2013 (x) spaghetti -p -up -so This produces different position (and splitting, so its not the Fermi level shift) of the f-levels of bulk Gd. Would you be able to provide a sequence of programs after SCF, which produces the correct DOS with both GGA+U and SO? Regards, Lukasz On 7/30/2013 8:26 AM, Fecher, Gerhard wrote: -orb forgotten or applied twice for the band structure ? first case 4f is to close to EF second case it is twice as far away from EF as compared to the DOS sometimes its easier to use w2web to see what switches are needed instead to guess what switch to use at the command line ? x something -arbitraryswitch ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly after SCF (x lapw2 -qtl -up -so, x qtl -up -so). The position of the f-bands comes out different in DOS and different in band-structure calculation (which I perform
Re: [Wien] DOS with GGA+U and SO
Dear Lukasz, Difference between shifted and non-shifted k-mesh? Best Regards, Jose On 30-07-2013 10:01, pl...@physics.ucdavis.edu wrote: Dear Jose, Thank you for your emails, but this does not solve my problem. If you look at one of my previous emails you could see, that this is exactly what I did. And this produces different position of the f-levels in DOS and in Band-structure for the bulk Gd. Regards, Lukasz On 7/30/2013 1:59 PM, Jose Mestnik Filho wrote: Hi Lukasz, Sorry, I did'nt care you want to use the qtl program. In this case do, after the scf cycle: x qtl -up -p -so x tetra -up dosplot -up Regards Jose On 30-07-2013 08:14, Jose Mestnik Filho wrote: Hi Lukasz, After the scf cycle, do the following x lapw2 -up -p -c -so -qtl x lapw2 -dn -p -c -so -qtl prepare your case.int file according to the case.qtlup / case.qtldn files generated at the steps above. Then: x tetra -up x tetra -dn dosplot -up dosplot -dn Best Regards, Jose On 30-07-2013 05:42, pl...@physics.ucdavis.edu wrote: Dear Dr. Fecher, dear Dr. Tran, Thank you for the answer. The first think I did, was to follow w2web. According to the Userguide, the options for lapw2, qtl, and tetra (the DOS-relevant programs) are following: x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help files -emin X -all X Y] x qtl [ -up/dn -so -p -hf] x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2] There is no -orb option in any of them. I tried several different options today, each time after a fresh scf cycle. It does not work, and the position of f-levels in DOS is different than in Band-structure. At this point it seems that DOS does not take into account +U, because it seems the SO split (approx. 1eV broadening) of the f-levels is present in DOS. Also, it's not the wrong Fermi level position in case.insp, the spin-split of f-levels is also different in DOS and in Band-structure. Here is the last part of the :log file, of of SCF, the DOS, and the band structure, all automatically using w2web: Tue Jul 30 09:45:50 CEST 2013 (x) lcore -up Tue Jul 30 09:45:50 CEST 2013 (x) lcore -dn Tue Jul 30 09:45:50 CEST 2013 (x) mixer -orb Tue Jul 30 09:45:51 CEST 2013 (x) lapw0 -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -up -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -dn -p Tue Jul 30 09:45:52 CEST 2013 (x) lapw1 -up -p Tue Jul 30 09:45:54 CEST 2013 (x) lapw1 -dn -p Tue Jul 30 09:45:57 CEST 2013 (x) lapwso -up -orb -p Tue Jul 30 09:46:01 CEST 2013 (x) lapw2 -up -p -c -so Tue Jul 30 09:46:03 CEST 2013 (x) sumpara -up -d Tue Jul 30 09:46:03 CEST 2013 (x) lapw2 -dn -p -c -so Tue Jul 30 09:46:05 CEST 2013 (x) sumpara -dn -d Tue Jul 30 09:46:05 CEST 2013 (x) lapwdm -up -p -c -so Tue Jul 30 09:46:08 CEST 2013 (x) sumpara -du -d Tue Jul 30 09:46:08 CEST 2013 (x) lcore -up Tue Jul 30 09:46:08 CEST 2013 (x) lcore -dn Tue Jul 30 09:46:08 CEST 2013 (x) mixer -orb ***end of SCF, beginning of DOS: Tue Jul 30 09:47:14 CEST 2013 (x) qtl -p -up -so Tue Jul 30 09:48:04 CEST 2013 (x) tetra -p -up ***end of DOS, beginning of Band-structure Tue Jul 30 09:50:36 CEST 2013 (x) lapw1 -band -p -up -orb Tue Jul 30 09:50:44 CEST 2013 (x) lapw1 -band -p -dn -orb Tue Jul 30 09:50:52 CEST 2013 (x) lapwso -p -up -orb Tue Jul 30 09:51:17 CEST 2013 (x) spaghetti -p -up -so This produces different position (and splitting, so its not the Fermi level shift) of the f-levels of bulk Gd. Would you be able to provide a sequence of programs after SCF, which produces the correct DOS with both GGA+U and SO? Regards, Lukasz On 7/30/2013 8:26 AM, Fecher, Gerhard wrote: -orb forgotten or applied twice for the band structure ? first case 4f is to close to EF second case it is twice as far away from EF as compared to the DOS sometimes its easier to use w2web to see what switches are needed instead to guess what switch to use at the command line ? x something -arbitraryswitch ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly after SCF (x
Re: [Wien] DOS with GGA+U and SO
Dear Lukasz, I would try this for band-structure: x lapw1 -band -up -p (not -orb as you did) x lapw1 -band -dn -p (not -orb as you did) x lapwso -up -p -orb x spaghetti -up -so -p Regards, Jose On 30-07-2013 10:01, pl...@physics.ucdavis.edu wrote: Dear Jose, Thank you for your emails, but this does not solve my problem. If you look at one of my previous emails you could see, that this is exactly what I did. And this produces different position of the f-levels in DOS and in Band-structure for the bulk Gd. Regards, Lukasz On 7/30/2013 1:59 PM, Jose Mestnik Filho wrote: Hi Lukasz, Sorry, I did'nt care you want to use the qtl program. In this case do, after the scf cycle: x qtl -up -p -so x tetra -up dosplot -up Regards Jose On 30-07-2013 08:14, Jose Mestnik Filho wrote: Hi Lukasz, After the scf cycle, do the following x lapw2 -up -p -c -so -qtl x lapw2 -dn -p -c -so -qtl prepare your case.int file according to the case.qtlup / case.qtldn files generated at the steps above. Then: x tetra -up x tetra -dn dosplot -up dosplot -dn Best Regards, Jose On 30-07-2013 05:42, pl...@physics.ucdavis.edu wrote: Dear Dr. Fecher, dear Dr. Tran, Thank you for the answer. The first think I did, was to follow w2web. According to the Userguide, the options for lapw2, qtl, and tetra (the DOS-relevant programs) are following: x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece -vresp -help files -emin X -all X Y] x qtl [ -up/dn -so -p -hf] x tetra [-up|dn -enefile -so -hf -rxes -rxesw E1 E2] There is no -orb option in any of them. I tried several different options today, each time after a fresh scf cycle. It does not work, and the position of f-levels in DOS is different than in Band-structure. At this point it seems that DOS does not take into account +U, because it seems the SO split (approx. 1eV broadening) of the f-levels is present in DOS. Also, it's not the wrong Fermi level position in case.insp, the spin-split of f-levels is also different in DOS and in Band-structure. Here is the last part of the :log file, of of SCF, the DOS, and the band structure, all automatically using w2web: Tue Jul 30 09:45:50 CEST 2013 (x) lcore -up Tue Jul 30 09:45:50 CEST 2013 (x) lcore -dn Tue Jul 30 09:45:50 CEST 2013 (x) mixer -orb Tue Jul 30 09:45:51 CEST 2013 (x) lapw0 -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -up -p Tue Jul 30 09:45:52 CEST 2013 (x) orb -dn -p Tue Jul 30 09:45:52 CEST 2013 (x) lapw1 -up -p Tue Jul 30 09:45:54 CEST 2013 (x) lapw1 -dn -p Tue Jul 30 09:45:57 CEST 2013 (x) lapwso -up -orb -p Tue Jul 30 09:46:01 CEST 2013 (x) lapw2 -up -p -c -so Tue Jul 30 09:46:03 CEST 2013 (x) sumpara -up -d Tue Jul 30 09:46:03 CEST 2013 (x) lapw2 -dn -p -c -so Tue Jul 30 09:46:05 CEST 2013 (x) sumpara -dn -d Tue Jul 30 09:46:05 CEST 2013 (x) lapwdm -up -p -c -so Tue Jul 30 09:46:08 CEST 2013 (x) sumpara -du -d Tue Jul 30 09:46:08 CEST 2013 (x) lcore -up Tue Jul 30 09:46:08 CEST 2013 (x) lcore -dn Tue Jul 30 09:46:08 CEST 2013 (x) mixer -orb ***end of SCF, beginning of DOS: Tue Jul 30 09:47:14 CEST 2013 (x) qtl -p -up -so Tue Jul 30 09:48:04 CEST 2013 (x) tetra -p -up ***end of DOS, beginning of Band-structure Tue Jul 30 09:50:36 CEST 2013 (x) lapw1 -band -p -up -orb Tue Jul 30 09:50:44 CEST 2013 (x) lapw1 -band -p -dn -orb Tue Jul 30 09:50:52 CEST 2013 (x) lapwso -p -up -orb Tue Jul 30 09:51:17 CEST 2013 (x) spaghetti -p -up -so This produces different position (and splitting, so its not the Fermi level shift) of the f-levels of bulk Gd. Would you be able to provide a sequence of programs after SCF, which produces the correct DOS with both GGA+U and SO? Regards, Lukasz On 7/30/2013 8:26 AM, Fecher, Gerhard wrote: -orb forgotten or applied twice for the band structure ? first case 4f is to close to EF second case it is twice as far away from EF as compared to the DOS sometimes its easier to use w2web to see what switches are needed instead to guess what switch to use at the command line ? x something -arbitraryswitch ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when
Re: [Wien] DOS with GGA+U and SO
: Montag, 29. Juli 2013 19:53 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] DOS with GGA+U and SO If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly after SCF (x lapw2 -qtl -up -so, x qtl -up -so). The position of the f-bands comes out different in DOS and different in band-structure calculation (which I perform after DOS calculation). I suspect either that SO is not on when calculating DOS... It would help me if an expert could list the correct sequence of programs after SCF to obtain the correct DOS with GGA+U and SO. Regards, Lukasz ___ 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 ___ 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 ___ 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 ___ 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 ___ 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] DOS with GGA+U and SO
If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly after SCF (x lapw2 -qtl -up -so, x qtl -up -so). The position of the f-bands comes out different in DOS and different in band-structure calculation (which I perform after DOS calculation). I suspect either that SO is not on when calculating DOS... It would help me if an expert could list the correct sequence of programs after SCF to obtain the correct DOS with GGA+U and SO. Regards, Lukasz ___ 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
