[Wien] Heusler Alloy Fe2CrSn_Atomic Position
Dear Wien2k Users, I am trying to calculate the electronic structure of Heusler alloy Fe2CrSn using Wien2k. It is supposed to exist in L2/1 structure (space group 225) with following positions: Fe: 0.25 0.25 0.25 Fe: 0.75 0.75 0.75 Cr: 0.5 0.5 0.5 Sn: 0.0 0.0 0.0 When the positions are changed as follows: Fe: 0.0 0.0 0.0 Fe: 0.5 0.5 0.5 Cr: 0.25 0.25 0.25 Sn: 0.75 0.75 0.75 then the Wien shows space group 216 and magnetic properties are totally changed. Is it right and what is the excact structure for Fe2CrSn? Please help me. Thanks in advance, -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090908/a1f13ba5/attachment-0001.htm>
[Wien] Error in mixer file
Dear Laurence Marks, Thank you very much for your reply. today I found the same problem with a simple calculation at the time of initialisation. At third iteration, the program stopped with the same error. I didn't change and save any file during this run. I am using WIEN2k_09.1 (Release 5/2/2009) version. By the way, I did not understand what you want to mean by telling "ensure that you are using the latest mixer (update if needed)". Thanking you again. Debojyoti Mukherjee On Fri, Sep 4, 2009 at 5:34 PM, Laurence Marks wrote: > This error is due to a different length of your clmsum file for the > older iterations compared to the current one. This can occur easily if > you have changed something during a run (e.g. the number of LMs or > PW's) although the mixer tries to catch that. > > Remove the old broyden files (rm *broyd* ) and continue. If you are > still getting the error, ensure that you are using the latest mixer > (update if needed). If these two do not work post again to the mailing > list. > > 2009/9/4 Debojyoti Mukherjee : > > Dear Wien users, > >I am getting an error when carrying out volume > > optimization of hexagonal structure containing three atoms. > > > > "mixer.error" file contains the line > > > > Error in MIXER > > > > "case.dayfile" contains > > > > error: command /home/debojyoti/wien2k/mixer mixer.def failed > > > > and the nohup.out file has the message > > > > in cycle 9ETEST: .00306600 CTEST: .0183225 > > 974 hup: Command not found. > > 975 Invalid null command. > > 976 LAPW0 END > > 977 Invalid null command. > > 978 LAPW1 END > > 979 Invalid null command. > > 980 LAPW2 END > > 981 Invalid null command. > > 982 CORE END > > 983 Invalid null command. > > 984 forrtl: severe (67): input statement requires too much data, unit > 32, > > file /home/debojyoti/tahex/tahex.b royd2007 > > 985 Image PCRoutineLineSource > > 986 mixer 080E95DD Unknown Unknown Unknown > > 987 mixer 080E83D5 Unknown Unknown Unknown > > 988 mixer 080B7068 Unknown Unknown Unknown > > 989 mixer 08080BC9 Unknown Unknown Unknown > > 990 mixer 0808055B Unknown Unknown Unknown > > 991 mixer 0809AAFF Unknown Unknown Unknown > > 992 mixer 080992C0 Unknown Unknown Unknown > > 993 mixer 0806A256 Unknown Unknown Unknown > > 994 mixer 0805BEE4 Unknown Unknown Unknown > > 995 mixer 08049CF1 Unknown Unknown Unknown > > 996 libc.so.6 4006D775 Unknown Unknown Unknown > > 997 mixer 08049C01 Unknown Unknown Unknown > > 998 > > 999 > stop error > > > > It seems to be the problem of data reading error. But, can anyone please > > tell me why this problem is coming and how solve this? > > > > > > Debojyoti Mukherjee > > > > > > ___ > > 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/ > Electron crystallography is the branch of science that uses electron > scattering to study the structure of matter. > ___ > 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/20090908/8806240f/attachment.htm>
[Wien] Error in mixer file
Please download the very latest version from the web page and compile it -- to ensure that this is not an issue (some updates go directly onto the web page prior to a new release). This will remove ambiguities so we know exactly what you are using. If there is still a problem and you cannot cure it by deleting the *broyd* files and continuing please let me know (perhaps use my direct email). 2009/9/8 Debojyoti Mukherjee : > Dear Laurence Marks, > > ? Thank you very much for your reply. today I found the same problem > with a simple calculation at the time of initialisation. At third iteration, > the program stopped with the same error. I didn't change and save any file > during this run. I am using WIEN2k_09.1 (Release 5/2/2009) version. By the > way, I did not understand what you want to mean by telling "ensure that you > are using the latest mixer (update if needed)". > > Thanking? you again. > > Debojyoti Mukherjee > > > > > On Fri, Sep 4, 2009 at 5:34 PM, Laurence Marks > wrote: >> >> This error is due to a different length of your clmsum file for the >> older iterations compared to the current one. This can occur easily if >> you have changed something during a run (e.g. the number of LMs or >> PW's) although the mixer tries to catch that. >> >> Remove the old broyden files (rm *broyd* ) and continue. If you are >> still getting the error, ensure that you are using the latest mixer >> (update if needed). If these two do not work post again to the mailing >> list. >> >> 2009/9/4 Debojyoti Mukherjee : >> > Dear Wien users, >> > ?? I am getting an error when carrying out volume >> > optimization of hexagonal structure containing three atoms. >> > >> > "mixer.error" file contains the line >> > >> > ?Error in MIXER >> > >> > "case.dayfile" contains >> > >> > error: command?? /home/debojyoti/wien2k/mixer mixer.def?? failed >> > >> > and the nohup.out file has the message >> > >> > in cycle 9??? ETEST: .00306600?? CTEST: .0183225 >> > ?974 hup: Command not found. >> > ?975 Invalid null command. >> > ?976? LAPW0 END >> > ?977 Invalid null command. >> > ?978? LAPW1 END >> > ?979 Invalid null command. >> > ?980? LAPW2 END >> > ?981 Invalid null command. >> > ?982? CORE? END >> > ?983 Invalid null command. >> > ?984 forrtl: severe (67): input statement requires too much data, unit >> > 32, >> > file /home/debojyoti/tahex/tahex.b royd2007 >> > ?985 Image? PC??? Routine??? Line??? Source >> > ?986 mixer? 080E95DD? Unknown?? Unknown? Unknown >> > ?987 mixer? 080E83D5? Unknown?? Unknown? Unknown >> > ?988 mixer? 080B7068? Unknown?? Unknown? Unknown >> > ?989 mixer? 08080BC9? Unknown?? Unknown? Unknown >> > ?990 mixer? 0808055B? Unknown?? Unknown? Unknown >> > ?991 mixer? 0809AAFF? Unknown?? Unknown? Unknown >> > ?992 mixer? 080992C0? Unknown?? Unknown? Unknown >> > ?993 mixer? 0806A256? Unknown?? Unknown? Unknown >> > ?994 mixer? 0805BEE4? Unknown?? Unknown? Unknown >> > ?995 mixer? 08049CF1? Unknown?? Unknown? Unknown >> > ?996 libc.so.6? 4006D775? Unknown?? Unknown? Unknown >> > ?997 mixer? 08049C01? Unknown?? Unknown? Unknown >> > ?998 >> > ?999 >?? stop error >> > >> > It seems to be the problem of data reading error. But, can anyone please >> > tell me why this problem is coming and how solve this? >> > >> > >> > Debojyoti Mukherjee >> > >> > >> > ___ >> > 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/ >> Electron crystallography is the branch of science that uses electron >> scattering to study the structure of matter. >> ___ >> 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 > > -- 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 Crystal
[Wien] Heusler Alloy Fe2CrSn_Atomic Position
Hello, the position (1/4, 1/4, 1/4) has eightfold symmetry in space group 225, one of the equivalent positions being (3/4, 3/4, 3/4). Thus, Fe should only be specified once - does this solve the problem? Best regards Michael -- Neu: GMX Doppel-FLAT mit Internet-Flatrate + Telefon-Flatrate f?r nur 19,99 Euro/mtl.!* http://portal.gmx.net/de/go/dsl02
[Wien] Heusler Alloy Fe2CrSn_Atomic Position
For the 2 structures below, the result should be the same. as in space group 216 the change of the atoms in positions 4a, 4b with those on 4c,4d results in the same symmetry (all positions have Td symmetry) Occupying 4a,4b or 4c,4d (like you gave below) with the same species will always result in a higher symmetry (Oh) for the other two positions, and thus into space group 225. If the Fe atoms have an antiparallel coupling then (as this is not possible in 225) the result of 216 will be different, otherwise it is identical. If you exchange in a way that you have for example Fe: 0.25 0.25 0.25 Cr: 0.75 0.75 0.75 Fe: 0.5 0.5 0.5 Sn: 0.0 0.0 0.0 then this is different from the structures you gave, and indeed, the magnetic behaviour will be different. The "exact" structure should be the one with lowest total energy, trivially. Ciao Gerhard EVERYTHING IS SYMMETRY IS EVERYTHING 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] im Auftrag von alpa dashora [dashoralpa at gmail.com] Gesendet: Dienstag, 8. September 2009 05:49 An: wien-request at zeus.theochem.tuwien.ac.at; Wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] Heusler Alloy Fe2CrSn_Atomic Position Dear Wien2k Users, I am trying to calculate the electronic structure of Heusler alloy Fe2CrSn using Wien2k. It is supposed to exist in L2/1 structure (space group 225) with following positions: Fe: 0.25 0.25 0.25 Fe: 0.75 0.75 0.75 Cr: 0.5 0.5 0.5 Sn: 0.0 0.0 0.0 When the positions are changed as follows: Fe: 0.0 0.0 0.0 Fe: 0.5 0.5 0.5 Cr: 0.25 0.25 0.25 Sn: 0.75 0.75 0.75 then the Wien shows space group 216 and magnetic properties are totally changed. Is it right and what is the excact structure for Fe2CrSn? Please help me. Thanks in advance, -- Alpa Dashora
[Wien] to PBS from w2web
Hi, I have arrived to a point where I am ready to submit the test job. I created the job using w2web. The problem is I am using PBS for all of my jobs. Is there an option to submit to PBS que straight from the w2web dialog? I am pretty sure there is but I am novice at WIEN2k. If there is no way to submit it, shall I just use a simple PBS script as described here, http://www.wien2k.at/reg_user/faq/pbs.job after I click "only save parameters" dialogue? thanks JOnas
