Re: [Wien] dstart error
ferroelectric LiNbO3 (R spacegroup - 161 R3c) [ http://arxiv.org/abs/cond-mat/9902274v1 ] Hexagonal Coordinates : Rhombohedral Coordinates* Nb (0,0,0) : (0,0,0) Li (0,0,0.28): (0.28,0.28,0.28) O(0.049,0.346,0.067) : (0.116,0.364,-0.279) * Calculated using SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ] Are the atomic positions, Li (1,0,0.28) and O (0.049,0.344,0.064), in your struct file in rhombohedral coordinates [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12218.html ]? On 6/29/2015 11:16 AM, Raffi Kazjian wrote: Hello, I am running WIEN versions 13 & 14.2 on a machine of type amd64 on Debian, ifort, mkl. The purpose of my calculations is to get the EFGs. I am running the case LiNbO3.struct (see attachment) using default settings except for the rkmax which is changed from 7.0 to 5.5 and k-points 1000, and using w2web. The program stops at the x dstart with the following error: starting parallel dstart at Mo 29. Jun 18:23:27 CEST 2015 .machine0 : processors running dstart in single mode forrtl: severe (24): end-of-file during read, unit 81, file /home/users/raffi/WIEN2k/LiNbO3/LiNbO3.rsp Image PCRoutineLineSource dstart 004B310E Unknown Unknown Unknown dstart 004B1BA6 Unknown Unknown Unknown dstart 00467E92 Unknown Unknown Unknown dstart 0042F95C Unknown Unknown Unknown dstart 0042EE7C Unknown Unknown Unknown dstart 00444504 Unknown Unknown Unknown dstart 00410813 init_ 132 init.F dstart 0040F3D7 MAIN__ 15 dstart.F dstart 004038DC Unknown Unknown Unknown libc.so.6 2AABB654AEAD Unknown Unknown Unknown dstart 004037B9 Unknown Unknown Unknown 0.0u 0.0s 0:00.02 0.0% 0+0k 0+40io 0pf+0w error: command /usr/local/xrd/wien2k/V142/dstartpara -c dstart.def failed I have already looked through the mailing list and tried copying to a new directory, but the error was still there. I also tried deleting the inst file and then init_lapw but that didn't make any difference. Can you please help me figure out a way to solve this problem? Best regards, Raffi Kazjian ___ 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] dstart error
You structure is very, very wrong -- you have Li-O distances of 0.8 Angstroms. This may not explain everything, but correcting this is important. I very strongly suggest using a viewer to look at the atomic structure you have input, it avoids many problems. On Mon, Jun 29, 2015 at 12:16 PM, Raffi Kazjian wrote: > Hello, > > I am running WIEN versions 13 & 14.2 on a machine of type amd64 on Debian, > ifort, mkl. The purpose of my calculations is to get the EFGs. I am running > the case LiNbO3.struct (see attachment) using default settings except for > the rkmax which is changed from 7.0 to 5.5 and k-points 1000, and using > w2web. > > The program stops at the x dstart with the following error: > > starting parallel dstart at Mo 29. Jun 18:23:27 CEST 2015 > .machine0 : processors > running dstart in single mode > forrtl: severe (24): end-of-file during read, unit 81, file > /home/users/raffi/WIEN2k/LiNbO3/LiNbO3.rsp > Image PCRoutineLineSource > dstart 004B310E Unknown Unknown Unknown > dstart 004B1BA6 Unknown Unknown Unknown > dstart 00467E92 Unknown Unknown Unknown > dstart 0042F95C Unknown Unknown Unknown > dstart 0042EE7C Unknown Unknown Unknown > dstart 00444504 Unknown Unknown Unknown > dstart 00410813 init_ 132 init.F > dstart 0040F3D7 MAIN__ 15 dstart.F > dstart 004038DC Unknown Unknown Unknown > libc.so.6 2AABB654AEAD Unknown Unknown Unknown > dstart 004037B9 Unknown Unknown Unknown > 0.0u 0.0s 0:00.02 0.0% 0+0k 0+40io 0pf+0w > error: command /usr/local/xrd/wien2k/V142/dstartpara -c dstart.def failed > > > I have already looked through the mailing list and tried copying to a new > directory, but the error was still there. I also tried deleting the inst > file and then init_lapw but that didn't make any difference. Can you please > help me figure out a way to solve this problem? > > Best regards, > Raffi Kazjian > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ 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] dstart error
Hello, I am running WIEN versions 13 & 14.2 on a machine of type amd64 on Debian, ifort, mkl. The purpose of my calculations is to get the EFGs. I am running the case LiNbO3.struct (see attachment) using default settings except for the rkmax which is changed from 7.0 to 5.5 and k-points 1000, and using w2web. The program stops at the x dstart with the following error: starting parallel dstart at Mo 29. Jun 18:23:27 CEST 2015 .machine0 : processors running dstart in single mode forrtl: severe (24): end-of-file during read, unit 81, file /home/users/raffi/WIEN2k/LiNbO3/LiNbO3.rsp Image PCRoutineLineSource dstart 004B310E Unknown Unknown Unknown dstart 004B1BA6 Unknown Unknown Unknown dstart 00467E92 Unknown Unknown Unknown dstart 0042F95C Unknown Unknown Unknown dstart 0042EE7C Unknown Unknown Unknown dstart 00444504 Unknown Unknown Unknown dstart 00410813 init_ 132 init.F dstart 0040F3D7 MAIN__ 15 dstart.F dstart 004038DC Unknown Unknown Unknown libc.so.6 2AABB654AEAD Unknown Unknown Unknown dstart 004037B9 Unknown Unknown Unknown 0.0u 0.0s 0:00.02 0.0% 0+0k 0+40io 0pf+0w error: command /usr/local/xrd/wien2k/V142/dstartpara -c dstart.def failed I have already looked through the mailing list and tried copying to a new directory, but the error was still there. I also tried deleting the inst file and then init_lapw but that didn't make any difference. Can you please help me figure out a way to solve this problem? Best regards, Raffi Kazjian LiNbO3.struct Description: LiNbO3.struct ___ 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
