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 en nombre de guendouz nadin 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