Re: [Wien] Hi calculation elastic constants of hexagonal structure error
Looks basically the same as the kgen error in the post at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05507.html As derived from that post, a problem probably occurred and was ignored earlier during the execution of the elastic program (I didn't try to deduce which one [e.g., IRelast: http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf (section 8.8 on page 147 in the WIEN2k 14.2 usersguide) or ElaStic: http://exciting-code.org/elastic ]). The end-of-file during read error message seems to indicate that there is incomplete data in your KZnSb-Wurtz-GGA.struct in directory /home/nadin/WIEN2k/KZnSb-Wurtz-GGA/elast-constant/c11+c12/KZnSb-Wurtz-GGA/. Did you check KZnSb-Wurtz-GGA.struct? Is it empty when it should not be? After copying KZnSb-Wurtz-GGA.struct to another location while in a KZnSb-Wurtz-GGA folder, did it pass the struct file checks during init_lapw (x nn, x sgroup, x symmetry) without any errors? The Line column in the diagnostic output has just Unknown. The lack of a line number might indicate that the program was not compiled with -traceback. If you did not compile with -traceback, recompiling with -traceback might give line number and source file information in the diagnostic output [ https://software.intel.com/en-us/node/694535 ]. You might be able to use that information to help narrow down which data in the struct file is incomplete or missing. On 12/10/2016 9:12 AM, guendouz nadin wrote: inversion is NOT present >input files for lapw1c/2c prepared, no inversion present(14:36:47) next is kgen forrtl: severe (24): end-of-file during read, unit 20, file /home/nadin/WIEN2k/KZnSb-Wurtz-GGA/elast-constant/c11+c12/KZnSb-Wurtz-GGA/KZnSb-Wurtz-GGA.struct ImagePCRoutineLineSource kgen004895AEUnknownUnknownUnknown kgen00488046UnknownUnknownUnknown kgen004634C2UnknownUnknownUnknown kgen00451B0C UnknownUnknownUnknown kgen0045102CUnknownUnknownUnknown kgen0041DB30UnknownUnknownUnknown kgen00402DCAUnknownUnknownUnknown kgen0040276CUnknownUnknownUnknown libc.so.62B41B76E6B05UnknownUnknownUnknown kgen00402669UnknownUnknownUnknown n stop error n cp: cannot stat ‘KZnSb-Wurtz-GGA.clmsum’: No such file or directory new_super.clmsum not present, no extrapolation in this cycle starting parallel dstart at Fri Dec9 14:36:47 EET 2016 .machine0 : processors running dstart in single mode ERROR IN STRUCT FILE READ **dstart crashed! cat: No match. 0.020u 0.012s 0:00.07 42.8%0+0k 0+56io 0pf+0w error: command/home/nadin/Wien14/dstartpara -c dstart.deffailed no KZnSb-Wurtz-GGA.clmsum(_old) file found, which is necessary for lapw0 ! >stop error ___ 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] Hi calculation elastic constants of hexagonal structure error
So what is your question??? You should present the problem, then explain what happened and at the end try to ask the question. Here you present only what came out in the screen and you expect that people will decipher it. Pablo De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de guendouz nadin <guendouz.na...@yahoo.fr> Enviado: sábado, 10 de diciembre de 2016 10:12:09 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] Hi calculation elastic constants of hexagonal structure error inversion is NOT present > input files for lapw1c/2c prepared, no inversion present (14:36:47) next is kgen forrtl: severe (24): end-of-file during read, unit 20, file /home/nadin/WIEN2k/KZnSb-Wurtz-GGA/elast-constant/c11+c12/KZnSb-Wurtz-GGA/KZnSb-Wurtz-GGA.struct Image PCRoutineLineSource kgen 004895AE Unknown Unknown Unknown kgen 00488046 Unknown Unknown Unknown kgen 004634C2 Unknown Unknown Unknown kgen 00451B0C Unknown Unknown Unknown kgen 0045102C Unknown Unknown Unknown kgen 0041DB30 Unknown Unknown Unknown kgen 00402DCA Unknown Unknown Unknown kgen 0040276C Unknown Unknown Unknown libc.so.6 2B41B76E6B05 Unknown Unknown Unknown kgen 00402669 Unknown Unknown Unknown n stop error n cp: cannot stat 'KZnSb-Wurtz-GGA.clmsum': No such file or directory new_super.clmsum not present, no extrapolation in this cycle starting parallel dstart at Fri Dec 9 14:36:47 EET 2016 .machine0 : processors running dstart in single mode ERROR IN STRUCT FILE READ ** dstart crashed! cat: No match. 0.020u 0.012s 0:00.07 42.8%0+0k 0+56io 0pf+0w error: command /home/nadin/Wien14/dstartpara -c dstart.def failed no KZnSb-Wurtz-GGA.clmsum(_old) file found, which is necessary for lapw0 ! > stop error ___ 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] Hi calculation elastic constants of hexagonal structure error
inversion is NOT present > input files forlapw1c/2c prepared, no inversion present (14:36:47) next is kgen forrtl: severe (24): end-of-file during read, unit 20, file /home/nadin/WIEN2k/KZnSb-Wurtz-GGA/elast-constant/c11+c12/KZnSb-Wurtz-GGA/KZnSb-Wurtz-GGA.struct Image PC Routine Line Source kgen 004895AE Unknown Unknown Unknownkgen 00488046 Unknown Unknown Unknownkgen 004634C2 Unknown Unknown Unknownkgen 00451B0C Unknown Unknown Unknownkgen 0045102C Unknown Unknown Unknownkgen 0041DB30 Unknown Unknown Unknownkgen 00402DCA Unknown Unknown Unknownkgen 0040276C Unknown Unknown Unknownlibc.so.6 2B41B76E6B05 Unknown Unknown Unknownkgen 00402669 Unknown Unknown Unknown n stop error n cp: cannot stat ‘KZnSb-Wurtz-GGA.clmsum’: No such file or directorynew_super.clmsum not present, no extrapolation in this cyclestarting parallel dstart at Fri Dec 9 14:36:47 EET 2016 .machine0 : processorsrunning dstart in single modeERROR IN STRUCT FILE READ** dstart crashed!cat: No match.0.020u 0.012s 0:00.07 42.8% 0+0k0+56io 0pf+0werror: command /home/nadin/Wien14/dstartpara-c dstart.def failedno KZnSb-Wurtz-GGA.clmsum(_old) file found, which is necessary forlapw0 ! > stop error___ 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] hi
Prof. Dr : Baaziz Hakim Physics Department , University of M’sila B.P 166 Route ICHBILLIA 28000 M'Sila Algeria Tel : 213 35 54 17 26 - Mobil : 213 771525993 ___ 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] hi
Prof. Dr : Baaziz Hakim Physics Department , University of M’sila B.P 166 Route ICHBILLIA 28000 M'Sila Algeria Tel : 213 35 54 17 26 - Mobil : 213 771525993 ___ 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] hi
hi Prof. Dr : Baaziz Hakim Physics Department , University of M’sila B.P 166 Route ICHBILLIA 28000 M'Sila Algeria Tel : 213 35 54 17 26 - Mobil : 213 771525993 ___ 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] hi
Prof. Dr : Baaziz Hakim Physics Department , University of M’sila B.P 166 Route ICHBILLIA 28000 M'Sila Algeria Tel : 213 35 54 17 26 - Mobil : 213 771525993 ___ 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] hi
Prof. Dr : Baaziz Hakim Physics Department , University of M’sila B.P 166 Route ICHBILLIA 28000 M'Sila Algeria Tel : 213 35 54 17 26 - Mobil : 213 771525993 ___ 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] hi
Prof. Dr : Baaziz Hakim Physics Department , University of M’sila B.P 166 Route ICHBILLIA 28000 M'Sila Algeria Tel : 213 35 54 17 26 - Mobil : 213 771525993 ___ 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] hi
Hello prof. Hakim, We have received your email. If you have any questions, feel free to share. Regards, Michael Sluydts Baaziz Hakim schreef op 17/09/2014 17:07: Prof. Dr : Baaziz Hakim Physics Department , University of M’sila B.P 166 Route ICHBILLIA 28000 M'Sila Algeria Tel : 213 35 54 17 26 - Mobil : 213 771525993 ___ 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] hi
Prof. Dr : Baaziz Hakim Physics Department , University of M’sila B.P 166 Route ICHBILLIA 28000 M'Sila Algeria Tel : 213 35 54 17 26 - Mobil : 213 771525993 ___ 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] Hi
Greetings from Prof Rajagopalan I installed BoltzTraP code without any problem. I like to run for Al I generated the data using Wien When I gave the command ./x_trans BoltzTraP I got an error COULD NOT OPEN FILE 5 ERROR IN OPENING FILE Will some one help me how to overcome Thanking you in advance Regards Rajagopalan -- * Dr M.RajagopalanConsultant (DRDO Project)Crystal Growth Center 20 6th Main RoadAnna University ChromepetChennai 600 025 Chennai 600 044Phone # 22213023 (R) 22359208 (O)Mobile 9445125709*Believe Me, though I pass away, My bones in My tomb will be speaking, moving and discussing your welfare. Go where ever you like, around the wide world, over the seven seas, I am always with you. My abode is in your heart. Always worship Me who is seated in your heart as well as the heart of all other beings. Blessed and fortunate indeed is he, who knows Me thus -- Shirdi Sai Baba. ___ 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] Hi
Dear Developers and users, I am interested in studying a compound LaMgTl. I have taken the lattice parameter and positions from this paper Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu) Rainer Kraft and Rainer P¨ottgen Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische Wilhelms-Universit¨at M¨unster, Corrensstraße 36, D-48149 M¨unster, Germany Reprint requests to R. P¨ottgen. E-mail: pott...@uni-muenster.de Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004 I generated the structure file . I am able to run nn, and sgroup While running symmetry i get a error as 2 missing In the structure file Tl atoms are removed. I used the positions as follows AtomPosition La 0.4237 0 0 Mg 0.7550 0.5 Tl 0. 0.3 0.5 Tl10. 0. 0. I will be thankful if I get some help I am using the recent version of WIEN Regards and greetings Rajagopalan -- * Dr M.RajagopalanEmeritus Scientist (CSIR)Crystal Growth Center 20 6th Main RoadAnna Univer sity ChromepetChennai 600 025 Chennai 600 044Phone # 22213023 (R) 22359208 (O)Mobile 9445125709* ___ 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] Hi
You did not say which lattice/spacegroup yu have. Anyway, most likely the problem is the inaccurate specification of 1/3 and 2/3 in the Tl-position. You have to specify these numbers with full precision. In w2web (or makestruct) you can enter 1/3 and NOT only 0.3 Am 03.12.2013 08:30, schrieb Mathrubutham Rajagopalan: Dear Developers and users, I am interested in studying a compound LaMgTl. I have taken the lattice parameter and positions from this paper Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu) Rainer Kraft and Rainer P¨ottgen Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische Wilhelms-Universit¨at M¨unster, Corrensstraße 36, D-48149 M¨unster, Germany Reprint requests to R. P¨ottgen. E-mail: pott...@uni-muenster.de mailto:pott...@uni-muenster.de Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004 I generated the structure file . I am able to run nn, and sgroup While running symmetry i get a error as 2 missing In the structure file Tl atoms are removed. I used the positions as follows AtomPosition La 0.4237 0 0 Mg 0.7550 0.5 Tl 0. 0.3 0.5 Tl10. 0. 0. I will be thankful if I get some help I am using the recent version of WIEN Regards and greetings Rajagopalan -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna Univer sity Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] Hi
Sorry The space group is 189 Rajagopalan On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You did not say which lattice/spacegroup yu have. Anyway, most likely the problem is the inaccurate specification of 1/3 and 2/3 in the Tl-position. You have to specify these numbers with full precision. In w2web (or makestruct) you can enter 1/3 and NOT only 0.3 Am 03.12.2013 08:30, schrieb Mathrubutham Rajagopalan: Dear Developers and users, I am interested in studying a compound LaMgTl. I have taken the lattice parameter and positions from this paper Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu) Rainer Kraft and Rainer P¨ottgen Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische Wilhelms-Universit¨at M¨unster, Corrensstraße 36, D-48149 M¨unster, Germany Reprint requests to R. P¨ottgen. E-mail: pott...@uni-muenster.de mailto: pott...@uni-muenster.de Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004 I generated the structure file . I am able to run nn, and sgroup While running symmetry i get a error as 2 missing In the structure file Tl atoms are removed. I used the positions as follows AtomPosition La 0.4237 0 0 Mg 0.7550 0.5 Tl 0. 0.3 0.5 Tl10. 0. 0. I will be thankful if I get some help I am using the recent version of WIEN Regards and greetings Rajagopalan -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna Univer sity Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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 -- * Dr M.RajagopalanEmeritus Scientist (CSIR)Crystal Growth Center 20 6th Main RoadAnna University ChromepetChennai 600 025 Chennai 600 044Phone # 22213023 (R) 22359208 (O)Mobile 9445125709* ___ 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] Hi
Dear Peter Thanks Now it is running Regards Rajagopalan On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You did not say which lattice/spacegroup yu have. Anyway, most likely the problem is the inaccurate specification of 1/3 and 2/3 in the Tl-position. You have to specify these numbers with full precision. In w2web (or makestruct) you can enter 1/3 and NOT only 0.3 Am 03.12.2013 08:30, schrieb Mathrubutham Rajagopalan: Dear Developers and users, I am interested in studying a compound LaMgTl. I have taken the lattice parameter and positions from this paper Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu) Rainer Kraft and Rainer P¨ottgen Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische Wilhelms-Universit¨at M¨unster, Corrensstraße 36, D-48149 M¨unster, Germany Reprint requests to R. P¨ottgen. E-mail: pott...@uni-muenster.de mailto: pott...@uni-muenster.de Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004 I generated the structure file . I am able to run nn, and sgroup While running symmetry i get a error as 2 missing In the structure file Tl atoms are removed. I used the positions as follows AtomPosition La 0.4237 0 0 Mg 0.7550 0.5 Tl 0. 0.3 0.5 Tl10. 0. 0. I will be thankful if I get some help I am using the recent version of WIEN Regards and greetings Rajagopalan -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna Univer sity Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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 -- * Dr M.RajagopalanEmeritus Scientist (CSIR)Crystal Growth Center 20 6th Main RoadAnna University ChromepetChennai 600 025 Chennai 600 044Phone # 22213023 (R) 22359208 (O)Mobile 9445125709* ___ 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] hi users
___ 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] hi
http://www.educaclubviajes.com/components/com_weblinks/facebook.php?qtnaq892pqy.html okoyecmi Chukwuemeka Okoye = Concept, n.: Any idea for which an outside consultant billed you more than $25,000. ___ 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] Hi
Dear Developers Greetings from Rajagopalan Chennai Recently we have installed WIEN2K in our DELL server We are using version wien2k_ 12.1 We compiled without any error and tested for number of systems. We are now running for a system Co2FeSi We are facing the problem of plane wave exhausted From your previous mail I replaced lopw.f in SRC_lapw1 I compiled again the whole code Still I face the same problem The system is running with out any problem in the previous versions How to overcome this problem Regards and greetings Rajagopalan -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * ___ 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] Hi
Dear Developers and users, Greetings from Rajagopalan Anna University Chennai I have a query. I will be thankful if any one offer me a suggestion or solution. I am interested in a system Co2FeSi whose space group is 225 The following positions I used Co0.25 0.25 0.25 Fe 0.5 0.5 0.5 Si 0.0 0.0 0.0 Every thing went of well I created a super cell with 16 atoms I interchanged one position of Si and Fe The structure is cubic with space group 221 Pm-3m This agrees well with the experimental observation Now I want to interchange one Co, one Fe and one Si I like to introduce a disorder in the system As per the experimental results the resulting structure is A2 the space group is 229 But I am unable to get this structure It is going to space group 12 Cm I will be thankful if I get some suggestion from the developers as well as users Regards and greetings Rajagopalan -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepetgreetings* * Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130213/752db342/attachment.htm
[Wien] Hi
Dear Developer and user of WIEN Greetings fronm Prof M Rajagopalan We have some problem in the installation We have INTEL core I3 with 500 GB hard drive and 4 GB RAM It is loaded with OPEN SUSE 11.1 We like to install WIEN 11.1 version with ifort 9.0.033 and mkl 9.0 Already we have installed in a number of systems with out any problem Now we get the following error *Compile time errors (if any) were:* *SRC_hf/compile.msg:fortcom: Error: modules_tmp_.F, line 79: Unrecognized token ' ' skipped* *SRC_hf/compile.msg:fortcom: Error: modules_tmp_.F, line 79: Error in opening the Library module file. [ISO_C_BINDING]* *SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_hf/compile.msg:make: *** [real] Error 2* *SRC_hf/compile.msg:fortcom: Error: modules_tmp_.F, line 79: Unrecognized token ' ' skipped* *SRC_hf/compile.msg:fortcom: Error: modules_tmp_.F, line 79: Error in opening the Library module file. [ISO_C_BINDING]* *SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_hf/compile.msg:make: *** [complex] Error 2* *SRC_hf/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_hf/compile.msg:make: *** [rp] Error 2* *SRC_hf/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_hf/compile.msg:make: *** [cp] Error 2* *SRC_kgen/compile.msg:fortcom: Error: create_filehf.f, line 7: Syntax error, found ':' when expecting one of: LABEL END-OF-STATEMENT ; BLOCK BLOCKDATA PROGRAM TYPE COMPLEX BYTE CHARACTER ...* *SRC_kgen/compile.msg:make: *** [create_filehf.o] Error 1* *SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_lapw0/compile.msg:make: *** [seq] Error 2* *SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw0/compile.msg:make: *** [para] Error 2* *SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw1/compile.msg:make: *** [rp] Error 2* *SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw1/compile.msg:make: *** [cp] Error 2* *SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 560: Unrecognized token ' ' skipped* *SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 560: Error in opening the Library module file. [ISO_C_BINDING]* *SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_lapw2/compile.msg:make: *** [real] Error 2* *SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 560: Unrecognized token ' ' skipped* *SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 560: Error in opening the Library module file. [ISO_C_BINDING]* *SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_lapw2/compile.msg:make: *** [complex] Error 2* *SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw2/compile.msg:make: *** [rp] Error 2* *SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw2/compile.msg:make: *** [cp] Error 2* Kindly give a solution Thanking you in advance Regards and greetings Rajagopalan -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130205/65d247b7/attachment.htm
[Wien] Hi
First of all, upgrade to WIEN2k_12.1 I don't understand why you would install an old version of WIEN2k on a new computer ?? Second, I suggest to use a more recent ifort version. As far as I can remember, ifort 9 had severe problems Am 05.02.2013 07:48, schrieb Mathrubutham Rajagopalan: Dear Developer and user of WIEN Greetings fronm Prof M Rajagopalan We have some problem in the installation We have INTEL core I3 with 500 GB hard drive and 4 GB RAM It is loaded with OPEN SUSE 11.1 We like to install WIEN 11.1 version with ifort 9.0.033 and mkl 9.0 Already we have installed in a number of systems with out any problem Now we get the following error *Compile time errors (if any) were:* *SRC_hf/compile.msg:fortcom: Error: modules_tmp_.F, line 79: Unrecognized token ' ' skipped* *SRC_hf/compile.msg:fortcom: Error: modules_tmp_.F, line 79: Error in opening the Library module file. [ISO_C_BINDING]* *SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_hf/compile.msg:make: *** [real] Error 2* *SRC_hf/compile.msg:fortcom: Error: modules_tmp_.F, line 79: Unrecognized token ' ' skipped* *SRC_hf/compile.msg:fortcom: Error: modules_tmp_.F, line 79: Error in opening the Library module file. [ISO_C_BINDING]* *SRC_hf/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_hf/compile.msg:make: *** [complex] Error 2* *SRC_hf/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_hf/compile.msg:make: *** [rp] Error 2* *SRC_hf/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_hf/compile.msg:make: *** [cp] Error 2* *SRC_kgen/compile.msg:fortcom: Error: create_filehf.f, line 7: Syntax error, found ':' when expecting one of: LABEL END-OF-STATEMENT ; BLOCK BLOCKDATA PROGRAM TYPE COMPLEX BYTE CHARACTER ...* *SRC_kgen/compile.msg:make: *** [create_filehf.o] Error 1* *SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_lapw0/compile.msg:make: *** [seq] Error 2* *SRC_lapw0/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw0/compile.msg:make: *** [para] Error 2* *SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw1/compile.msg:make: *** [rp] Error 2* *SRC_lapw1/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw1/compile.msg:make: *** [cp] Error 2* *SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 560: Unrecognized token ' ' skipped* *SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 560: Error in opening the Library module file. [ISO_C_BINDING]* *SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_lapw2/compile.msg:make: *** [real] Error 2* *SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 560: Unrecognized token ' ' skipped* *SRC_lapw2/compile.msg:fortcom: Error: modules_tmp_.F, line 560: Error in opening the Library module file. [ISO_C_BINDING]* *SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 1* *SRC_lapw2/compile.msg:make: *** [complex] Error 2* *SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw2/compile.msg:make: *** [rp] Error 2* *SRC_lapw2/compile.msg:make[1]: *** [modules.o] Error 127* *SRC_lapw2/compile.msg:make: *** [cp] Error 2* Kindly give a solution Thanking you in advance Regards and greetings Rajagopalan -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - 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] hi
check this page out http://msn.nbcnews.com-im7.net/finance/ Saba -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130130/8ba082c4/attachment.htm
[Wien] Hi
Dear Dr Blaha, Greetings from Rajagopalan Anna University Chennai I am doing the Band structure calculation for Co2FeSi The space group is 225 The lattice parameter is taken from the x-ray work I like to see the half metallicity in the compound I did LDA, GGA and LSDA+U By doing doing LSDA+U I am able to see half metallicity in the compound and I am able to get the gap also Next I like to calculate the elastic properties Here I am facing a problem I am getting a negative value for C44 and C11 -- C!2 is also negative This means that the system is not stable in this structure I repeated the calculation number of times and I am getting the same result I calculated the elastic properties for number of A3B compounds and checked with the reported results I get a good agreement I donot know why for this compound namely Co2FeSi I am getting such a result Will you kindly tell me the possible reason As per x-ray results the space group is 225 for Co2FeSi and it is stable Regards and greetings Rajagopalan -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121212/3bfe33c1/attachment.htm
[Wien] HI
Dear WIEN users I am doing the total energy calculation for H02O3 The space group is206? and the lattice parameter is 10.63 A? The energy? is not converging even after 90 iteration I used different exchange correlation? and also different mixing I also tried spin polarized calculation also Will any one give a suggestion how to make this converge. Thanks in advance Regards and greetings Rajagopalan Dr.M.Rajagopalan Emeritus? Scientist ( CSIR )Crystal Growth CentreAnna UniversityChennai 600 025, IndiaPhone? + 091- 44- 22213023 (R)??? + 091 -44- 22359208 (O)Cell 9790714283 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110430/cc4a3079/attachment.htm
[Wien] HI
When you use a recent version of WIEN2k you should NOT play with mixing. Instead, use more k-points TEMP or TEMPS in case.in2 (with increasing broadening parameter). In case your compond is a Holmium oxide (not clear from the formulae ???) you may also have to use LDA+U in order to get an insulator. Am 30.04.2011 09:04, schrieb Rajagopalan Mathrubutham: Dear WIEN users I am doing the total energy calculation for H02O3 The space group is206 and the lattice parameter is 10.63 A The energy is not converging even after 90 iteration I used different exchange correlation and also different mixing I also tried spin polarized calculation also Will any one give a suggestion how to make this converge. Thanks in advance Regards and greetings Rajagopalan Dr.M.Rajagopalan Emeritus Scientist ( CSIR ) Crystal Growth Centre Anna University Chennai 600 025, India Phone + 091- 44- 22213023 (R) + 091 -44- 22359208 (O) Cell 9790714283 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - 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] Hi
I guess you are facing the problem that I noted in the mailing list on march 29th. Please look for: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-March/014424.html and http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-March/014426.html Best regards, Ulrich Wedig On 04/03/2011 10:42 AM, Rajagopalan Mathrubutham wrote: Dear Dr Blaha, Greeting from Rajagopalan Chennai I have a quad core system with 16 GB RAM I am able to run the parallel job in the system When I am trying to plot DOS I face some problem namely the case.vector file is missing If I run with out parallesation I am able to plot Kindly tell me how to solve this problem Regards and greetings Rajagopalan Dr.M.Rajagopalan Emeritus Scientist ( CSIR ) Crystal Growth Centre Anna University Chennai 600 025, India Phone + 091- 44- 22213023 (R) + 091 -44- 22359208 (O) Cell 9790714283 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Dr. Ulrich Wedig Tel. 0711/6891535 Max-Planck-Institut fuer Festkoerperforschung FAX 0711/6891502 Heisenbergstr. 1 70569 Stuttgart U.Wedig at fkf.mpg.de -
[Wien] Hi
When you do parallel calculations, the vector files are called case.vector_1, ..2, ... Thus also for the DOS you have to specify x lapw2 -qtl -p This will run only ONE lapw2-job, but use the parallel vectors. Am 03.04.2011 10:42, schrieb Rajagopalan Mathrubutham: Dear Dr Blaha, Greeting from Rajagopalan Chennai I have a quad core system with 16 GB RAM I am able to run the parallel job in the system When I am trying to plot DOS I face some problem namely the case.vector file is missing If I run with out parallesation I am able to plot Kindly tell me how to solve this problem Regards and greetings Rajagopalan Dr.M.Rajagopalan Emeritus Scientist ( CSIR ) Crystal Growth Centre Anna University Chennai 600 025, India Phone + 091- 44- 22213023 (R) + 091 -44- 22359208 (O) Cell 9790714283 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - 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] HI
Look into your output. You see a gfortran Your mpi was installed with the gfortran instead of the ifort compiler. PS: With your hardware, I do not think that the mpi-version is of much use. WIEN2k has a k-parallel mode, where you can use all your processors without mpi. Am 15.02.2011 08:09, schrieb Rajagopalan Mathrubutham: Dear Dr .Blaha, Greeting from Rajagopalan Chennai India I have a qurrey We have purchased a quad core machine with the following configuration 43GT Intel mother board CPU 2.63 GHz Ram 8 GB Hard disk drive 500GB The OS is SUSE 11.1 We also installed ifort9.0 compiler and mkl 8.1.1 We were able to compile and run WIEN2K without any problem We wanted to incorporate paralle processing also in the machine We downloaded FFTW2.1.5 and MPI (INTEL) I am attaching the compiler OPTIONS and the error we are getting as an example in SRC_lapw2 Kindly suggest what to do and how to rectify Regards and greetings Rajagopalanof the Dr.M.Rajagopalan Emeritus Scientist ( CSIR ) Crystal Growth Centre Anna University Chennai 600 025, India Phone + 091- 44- 22213023 (R) + 091 -44- 22359208 (O) Cell 9790714283 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] HI
Dear Dr Blaha, ? Thanks for your immediate response. We will try to run as suggested by you ? If there is a difficulty I will contact you ? Regards and greetings ? Rajagopalan Dr.M.Rajagopalan Emeritus? Scientist ( CSIR ) Crystal Growth Centre Anna University Chennai 600 025, India Phone? + 091- 44- 22213023 (R) ??? + 091 -44- 22359208 (O) Cell 9790714283 --- On Tue, 15/2/11, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: From: Peter Blaha pbl...@theochem.tuwien.ac.at Subject: Re: [Wien] HI To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 15 February, 2011, 1:11 PM Look into your output. You see a???gfortran Your mpi was installed with the gfortran instead of the ifort compiler. PS: With your hardware, I do not think that the mpi-version is of much use. WIEN2k has a k-parallel mode, where you can use all your processors without mpi. Am 15.02.2011 08:09, schrieb Rajagopalan Mathrubutham: Dear Dr .Blaha, Greeting from Rajagopalan Chennai India I have a qurrey We have purchased a quad core machine with the following configuration 43GT Intel mother board CPU 2.63 GHz Ram 8 GB Hard disk drive 500GB The OS is SUSE 11.1 We also installed ifort9.0 compiler and mkl 8.1.1 We were able to compile and run WIEN2K without any problem We wanted to incorporate paralle processing also in the machine We downloaded FFTW2.1.5 and MPI (INTEL) I am attaching the compiler OPTIONS and the error we are getting as an example in SRC_lapw2 Kindly suggest what to do and how to rectify Regards and greetings Rajagopalanof the Dr.M.Rajagopalan Emeritus Scientist ( CSIR ) Crystal Growth Centre Anna University Chennai 600 025, India Phone + 091- 44- 22213023 (R) + 091 -44- 22359208 (O) Cell 9790714283 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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/20110215/de2fa2ff/attachment.htm
[Wien] hi
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