[Wien] (no subject)
Thanks a lot for your explanation. Margo - Original Message - From: Parker, David S. parke...@ornl.gov To: 'A Mailing list for WIEN2k users' wien at zeus.theochem.tuwien.ac.at Sent: Thursday, October 06, 2011 7:14 PM Subject: Re: [Wien] (no subject) Margo, no one knows - it is a function of temperature and doping and will in general be material specific. The virtue of using Boltztrap Is that one can compute the thermopower without needing to know the value. You can make an estimate if you have published values of the mobility for the material at hand, but in general estimating the relaxation time from first principles is a hard problem. - David -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Malgorzata Bukala Sent: Thursday, October 06, 2011 10:32 AM To: wien at zeus.theochem.tuwien.ac.at Subject: [Wien] (no subject) Dear users of Wien2k, I have a question about BoltzTraP code. In this program to simplify the Boltzmann equation the relaxation time approximation is adopted and relaxation time is kept constant. But what is the value of this parameter? Margo ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien __ Informacja programu ESET NOD32 Antivirus, wersja bazy sygnatur wirusow 6520 (20111005) __ Wiadomosc zostala sprawdzona przez program ESET NOD32 Antivirus. http://www.eset.pl lub http://www.eset.com
[Wien] (no subject)
Dear users of Wien2k, I have a question about BoltzTraP code. In this program to simplify the Boltzmann equation the relaxation time approximation is adopted and relaxation time is kept constant. But what is the value of this parameter? Margo -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111006/65aafea5/attachment.htm
[Wien] Fw: BoltzTraP - case.intrans
Thank you for your reply. Best regards, Margo - Original Message - From: Laurence Marks l-ma...@northwestern.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Friday, September 23, 2011 8:09 PM Subject: Re: [Wien] Fw: BoltzTraP - case.intrans Let me expand slightly. A SIGSEV is an error where the code has got corrupted and has tried to do something like write in protected memory. This is most often because an array is out of bounds. Unfortunately just saying that you got a SIGSEV does not help anyone -- we cannot diagnose from this. Things to do (stated before): a) Check all the input arguments. b) Turn on debug options for the code, particularly traceback. c) Try and find the line where the code is crashing. d) Put a print statement in before where it crashes. Most often it is a). Sometimes it is something else, but we cannot help without you doing some work to narrow it down first. (And I can't help since I've never used this particular code.) On Fri, Sep 23, 2011 at 9:30 AM, Gerhard Fecher fecher at uni-mainz.de wrote: wrong k-points (not on YxYxY mesh) or too many k-points or too large lpfac or wrong version of the Intel compiler or wrong compiler options or any other wrong input at some stage Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Malgorzata Bukala [bukala at ifpan.edu.pl] Gesendet: Freitag, 23. September 2011 15:32 Bis: wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] Fw: BoltzTraP - case.intrans Dear users of Wien2k, I have not received any answer, so I reiterate my question about one of the input files of BoltzTraP code , namely case.intrans. According to user guide of this program, there are to two schemes to obtain DOS: HISTO/TETRA (histogram/thetrahedron sampling). I want to do my calculations with TETRA scheme. But when I am trying to run BoltzTraP code (with TERTA), after some time of working I receive an error message: SIGSEGV, segmentation fault occurred. What is the reason of this? Margo __ Informacja programu ESET NOD32 Antivirus, wersja bazy sygnatur wirusow 6445 (20110907) __ Wiadomosc zostala sprawdzona przez program ESET NOD32 Antivirus. http://www.eset.pl lub http://www.eset.com ___ 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 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien __ Informacja programu ESET NOD32 Antivirus, wersja bazy sygnatur wirusow 6487 (20110923) __ Wiadomosc zostala sprawdzona przez program ESET NOD32 Antivirus. http://www.eset.pl lub http://www.eset.com
[Wien] BoltzTraP - case.intrans
Dear users of Wien2k, I have a question about one of the input files of BoltzTraP code , namely case.intrans. According to user guide of this program, there are to two schemes to obtain DOS: HISTO/TETRA (histogram/thetrahedron sampling). I want to do my calculations with TETRA scheme. But when I am trying to run BoltzTraP code (with TERTA), after some time of working I receive an error message: SIGSEGV, segmentation fault occurred. What is the reason of this? Margo -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110908/81bfa468/attachment.htm
[Wien] BoltzTraP
Thank you for your reply. You were right, now problem is solved. Best regards, Margo - Original Message - From: Gregory Pomrehn To: WIEN2k users Sent: Wednesday, July 20, 2011 3:53 AM Subject: Re: [Wien] BoltzTraP In case.intrans, do you have specified NOCALC instead of CALC? I think if NOCALC is specified, it looks to case.engre for the expansion coefficients. Greg 2011/7/19 Malgorzata Bukala bukala at ifpan.edu.pl Dear users of Wien2k, I was going to use BoltzTraP code to study the transport properties. User guide of this program says that to run the program I must have three files, i.e. case.intrans, case.energy and case.struct. But when I try to run BoltzTraP code I receive an error message connected with the file case.engre. What is this file? It is necessary to run the BoltzTraP? Margo ___ 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 __ Informacja programu ESET NOD32 Antivirus, wersja bazy sygnatur wirusow 6306 (20110719) __ Wiadomosc zostala sprawdzona przez program ESET NOD32 Antivirus. http://www.eset.pl lub http://www.eset.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110720/a5933095/attachment.htm
