[Wien] problems with ssh/csh (or so) on a cluster
You are right, I got something mixed up. Now it is working. Seems to be the only mistake was to only give one node in the machines file. Thank you very much. Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Mittwoch, 17. September 2008 14:29 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] problems with ssh/csh (or so) on a cluster Now we start mixing up things (and probably many different test runs on your side). You said you can run without parallelization ? in such a case you MUST be able to run x lapw1 (or, once you have lapw1.def created by the first x lapw1 call), lapw1 lapw1.def the error message is quite obvious: the file test.vsp does NOT exist !! (of course it does not exist when you are not in the right directory), but otherwise this file has been generated byx lapw0 (this is the step before lapw1 and you mentioned, it is working ok. In addition, can you do on your local computer: cd test x lapw1 (or lapw1 lapw1.def) if not, try to repeat lapw0: x lapw0 (if this does not work, you have not completed an initialization,...) Its impossible to fix a problem from the outside, since I can never imagine what could have been gone wrong before. Ludwig, Christian schrieb: I actually did that, I figured you just forgot it :) Still, I get the lapw1.error I showed you. Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Mittwoch, 17. September 2008 12:14 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] problems with ssh/csh (or so) on a cluster Sorry, my fault. One hase to change into the proper dir. ssh node cd /dir/subdir/workingdir ; lapw1 lapw1.def ssh node lapw1 lapw1.def results in LAPW1 - Error. The lapw1.error file reads 'INILPW' - can't open unit: 18 'INILPW' -filename: test.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. which tells me absolutely nothing. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list 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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Calculating XPS spectra in Wien2k
Realy not a good idea, if you have C on the surface, what C is it ? CO, hydrocarbon, graphite ? All have a different binding energy of the C 1s ! I suggest, if youre sample is not to be supposed to contain C, you should clean it. XPS energies have to be calibrated using the Au (or Ag) Fermi energy ! and the other question: And for an insulator when the extra 1/2 (or 1) electron goes into the conduction band and E_F changes? An insulater will most probably charge if you do XPS, and the energies do not tell you much. Ciao Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [L-marks at northwestern.edu] Gesendet: Mittwoch, 17. September 2008 18:06 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Calculating XPS spectra in Wien2k Good point, we do use the C 1s peak for calibration. On Wed, Sep 17, 2008 at 8:56 AM, Pierre-Emmanuel Lippens lippens at univ-montp2.fr wrote: At 14:20 17/09/2008, you wrote: It should be EF. I think experimentally binding energies in XPS are given with respect to EF=0. Yes, but the experimental energy scale is often calibrated by considering the C 1s peak (fixed at about 285 eV). This peak is used because of the carbon contamination usually observed in XPS experiments. PE Lippens ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/IUCR_CED ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Calculating XPS spectra in Wien2k
At 11:19 18/09/2008, you wrote: Realy not a good idea, if you have C on the surface, what C is it ? CO, hydrocarbon, graphite ? All have a different binding energy of the C 1s ! I suggest, if youre sample is not to be supposed to contain C, you should clean it. This is not my own choice (I am not XPS experimentalist) but what I have read in some XPS papers. The main point: experimental calibration of the binding energy scale requires a reference energy. C1s is surely not the most accurate choice. From discussions with XPS users: this peak is used because, if you don't clean your C free sample, you have C that may originate from contamination in the analysis chamber (vacuum pump oil) and this C is not expected to form chemical bonds with the sample. But as you said in your email you can have other C on the surface and the reference is not expected to be very accurate. XPS energies have to be calibrated using the Au (or Ag) Fermi energy ! A better choice than C1s but unfortunately not used by all the XPS experimentalists... and the other question: And for an insulator when the extra 1/2 (or 1) electron goes into the conduction band and E_F changes? An insulater will most probably charge if you do XPS, and the energies do not tell you much. Can we consider that charge mainly shifts the energy scale? What is the effect on the binding energy differences for a given sample? Pierre
[Wien] Calculating XPS spectra in Wien2k
We need to differentiate two things: a) How one removes any offsets experimentally with an insulator. Often cleaning the sample is not an option -- this may also destroy it. b) What reference level one should use in a Wien calculation: the T=0 Fermi energy, the T=Room Temperature Fermi Energy (TEMP/TEMPS), a core level well away from the target atom (for a supercell), the vacuum level (if available)? One has to be careful of possible artifacts due to a change in E_F in the cell because there is not a large enough bulk reservoire to set it correctly, artifacts in the total energy due to charged cell issues (which I think the Slater method avoids), artifacts due to interactions between core-holes (or half holes) in adjacent supercells, plus probably others I've not thought of yet. On Thu, Sep 18, 2008 at 8:17 AM, Pierre-Emmanuel Lippens lippens at univ-montp2.fr wrote: At 11:19 18/09/2008, you wrote: Realy not a good idea, if you have C on the surface, what C is it ? CO, hydrocarbon, graphite ? All have a different binding energy of the C 1s ! I suggest, if youre sample is not to be supposed to contain C, you should clean it. This is not my own choice (I am not XPS experimentalist) but what I have read in some XPS papers. The main point: experimental calibration of the binding energy scale requires a reference energy. C1s is surely not the most accurate choice. From discussions with XPS users: this peak is used because, if you don't clean your C free sample, you have C that may originate from contamination in the analysis chamber (vacuum pump oil) and this C is not expected to form chemical bonds with the sample. But as you said in your email you can have other C on the surface and the reference is not expected to be very accurate. XPS energies have to be calibrated using the Au (or Ag) Fermi energy ! A better choice than C1s but unfortunately not used by all the XPS experimentalists... and the other question: And for an insulator when the extra 1/2 (or 1) electron goes into the conduction band and E_F changes? An insulater will most probably charge if you do XPS, and the energies do not tell you much. Can we consider that charge mainly shifts the energy scale? What is the effect on the binding energy differences for a given sample? Pierre ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/IUCR_CED
[Wien] wien2k_08.3
Dear Wien2k team leaders, May I ask you to update the executable version of the Wien2k (wien2k_08.3) for downloading. Thank you in advance, Oleg. Dear WIEN2k users, the new release, WIEN2k_08.3 is out. It fixes many of the problems related to the new QTL package (thanks to P.Novak), PAIRHESS has been improved (L.Marks), and some more fixes and features have been added. Thanks to F.Boucher the instructions for spin-polarized OPTICS have been improved. Find more at http://www.wien2k.at/reg_user/updates/ -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080918/44a0f83d/attachment.html
