Re: [Wien] Fermi + Syntax error
Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 -- P.Blaha -- Peter BLAHA, Inst.f.
Re: [Wien] Fermi + Syntax error
Dear Sir P. Bala Thank you for your suggestion. I am attaching here the case.scf1 (up down) files as I dont have much idea what to do. I have used Emax = 4.5 and what maximum limit I can use for Emax? Other parameters I have used are RMT*Kmax = 8, Gmax. = 16 18, K-points = 300. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0..........000 'FERMI' - NOS ** Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: Dear Wien2k Users Can you please pull me out of this error? Many times it is appearing while performing Optimization calculations. The wien2k version is 12 and installed on fedora 17 64 bit. Lattice constant I used is 4.397 and it is ternary alloy with 25 % doping of a TM. The error message is ERROR status in optrnew438_vol_-25.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error FERMI - Error LAPW1 END LAPW1 END LAPW0 END in cycle 8ETEST: .12554520 CTEST: .0760248 MIXER END CORE END True Regards M. Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem. tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:
Re: [Wien] Fermi + Syntax error
Looks ok. Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004 (Most likely, you can change this back after a couple of iterations). On 04/16/2014 08:46 AM, Muhammad Sajjad wrote: Dear Sir P. Bala Thank you for your suggestion. I am attaching here the case.scf1 (up down) files as I dont have much idea what to do. I have used Emax = 4.5 and what maximum limit I can use for Emax? Other parameters I have used are RMT*Kmax = 8, Gmax. = 16 18, K-points = 300. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/msg09737.html http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__ac.at/msg07933.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0......__....000 'FERMI' - NOS **__ Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__ac.at/msg08805.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html You checked all error files in the case directory (cat *.error), and they were empty? On 4/15/2014 9:38 AM, Muhammad Sajjad
[Wien] wrong with rkmax
Dear users: When I am trying to do a test of total energy and EFG as a function of RmtKmax for a single Ti atom, errors happened after seting rkmax as 9.0 and any value bigger: forrtl:severe(174):SIGSEGV,segmentation fault occured; stack trace terminated abnormally. Any help will be appreciated. Thanks in advance. ___ 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] Supercell
Dear, I'm working on supercell. Indeed, I have built the supercell 1*1*5 and I have done the initilization. Just after xnn and view output, the code request:* Use new struct-file: yes* *no* Here..What I can choose ?? Me, I have chosen* NO* , then I changed the space groupe after a warning after x sgroup . I want know if my steps are correct??? Knowing that even if I use the new struct file ( choosing *YES*), the warning after x sgroup remains and the changing of space groupe is always asked. Can someone helps me please ? Best Regards ___ 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] Bandstructure, plotting 3Pz
Dear wien2k users, i am calculating pure grafen and i want to see contribution of 2Pz and 3Pz(in band structure), but i have only: Header from Pure_grafen_100k.qtlup and possible FERMI energies: ATOM C: 1 tot,s,p,px,py,pz, What should i change ( and wheare) to achieve my point. Thanks. ___ 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] Supercell
I suggest you accept ALL changes (after nn AND after sgroup) On 04/16/2014 11:25 AM, ben amara imen wrote: Dear, I'm working on supercell. Indeed, I have built the supercell 1*1*5 and I have done the initilization. Just after xnn and view output, the code request:*Use new struct-file: yes* *no* Here..What I can choose ?? Me, I have chosen*NO* , then I changed the space groupe after a warning after x sgroup . I want know if my steps are correct??? Knowing that even if I use the new struct file ( choosing *YES*), the warning after x sgroup remains and the changing of space groupe is always asked. Can someone helps me please ? Best Regards ** ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] wrong with rkmax
The problem could be related to the stacksize. Consider setting it to unlimited. The command line looks different under different environments. Here is one possibility: $ ulimit -s $ ulimit -s unlimited You can also check the memory usage during the run via $ top Oleg On Wed, Apr 16, 2014 at 3:57 AM, leith...@gmail.com leith...@gmail.comwrote: Dear users: When I am trying to do a test of total energy and EFG as a function of RmtKmax for a single Ti atom, errors happened after seting rkmax as 9.0 and any value bigger: forrtl:severe(174):SIGSEGV,segmentation fault occured; stack trace terminated abnormally. Any help will be appreciated. Thanks in advance. ___ 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] Possible ifort bugs
The latest version (14.0.2 20140120) seems to have sometimes a bug associated with -fpe3 (which is the default), which can be cured by using -fpe0 (other flags might also work). I've now seen this is two pieces of code. I suspect over-optimization. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 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
Re: [Wien] wrong with rkmax
Dear oleg: Thanks for your response. The memory usage is neglectable cause the calculation is only about one atom and my memory is 3G. As I do the command line:ulimit -s unlimited as you suggested, the stack size is unlimited as ulimit -a suggested. But the same error still occurs. 2014-4-16 下午8:08于 Oleg Rubel oru...@lakeheadu.ca写道： The problem could be related to the stacksize. Consider setting it to unlimited. The command line looks different under different environments. Here is one possibility: $ ulimit -s $ ulimit -s unlimited You can also check the memory usage during the run via $ top Oleg On Wed, Apr 16, 2014 at 3:57 AM, leith...@gmail.com leith...@gmail.comwrote: Dear users: When I am trying to do a test of total energy and EFG as a function of RmtKmax for a single Ti atom, errors happened after seting rkmax as 9.0 and any value bigger: forrtl:severe(174):SIGSEGV,segmentation fault occured; stack trace terminated abnormally. Any help will be appreciated. Thanks in advance. ___ 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 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] Fermi + Syntax error
Dear Pro. P. Bala Thank you so much for your suggestions. I have finished the calculations without any error. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:50 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Looks ok. Last suggestion: change in case.in2(c) TETRA 0.000 to TEMP 0.004 (Most likely, you can change this back after a couple of iterations). On 04/16/2014 08:46 AM, Muhammad Sajjad wrote: Dear Sir P. Bala Thank you for your suggestion. I am attaching here the case.scf1 (up down) files as I dont have much idea what to do. I have used Emax = 4.5 and what maximum limit I can use for Emax? Other parameters I have used are RMT*Kmax = 8, Gmax. = 16 18, K-points = 300. Kind Regards M. Sajjad On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Check the eigenvalues in case.scf1 if they are meaningful (enough states for the number of electrons). You may compare them to a successful calculation for another volume. Maybe you need to increase EMAX (case.in1), or simply your starting density for a large volume change is so bad that you cannot run with this density. Try x dstart and then rerun the job. On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: Thank you Sir Gavin Abo. Actually, I am using this version for long time and working quite well. I dont think so that this version is creating problem as it is performing right calculations for other alloys (even from -30 to 15 % vol.change) as well as for the same alloy from -20 to 20 % volume change. As Prof. P. Bala has suggested earlier to change k mesh and Emax. I have done these two jobs but the problem persists. On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Your LOWER and UPPER BOUND values are the same and SOS values are 0. I have seen something similar before. One user was able to solve the problem by using the latest Wien2k version and not an old buggy version [http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac. __at/msg09737.html http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. at/msg09737.html]. I think another user had to increase NUME in SRC_lapw1/param.inc using siteconfig (siteconfig recommends that NUME = sqrt(MEMORY/10)/10, so the computer should have enough random access MEMORY to do so) [http://www.mail-archive.com/__wien%40zeus.theochem.tuwien._ _ac.at/msg07933.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg07933.html]. A -25% volume change seems quite large, so maybe that could also cause the problem. I would suggest you first try and make sure you can successfully calculate some smaller volume change like -5%, before you continue towards such a large change in volume. On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: Dear Sir Gavin Abo Thank you for you kind response. I have checked these links. What I understood is to increase Emax value. Any other option please? The error file (uplapw2.error) has following message Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 'FERMI' - ADD 68.20313 'FERMI' - SOS 0......__....000 'FERMI' - NOS **__ Kind Regards On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: There is usually a more detailed message for 'FERMI - Error' in one of the *lapw2.error files: http://www.mail-archive.com/__wien%40zeus.theochem.tuwien.__ ac.at/msg02361.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien. ac.at/msg02361.html
Re: [Wien] wrong with rkmax
We need more details, nobody can help with such an error message. Where does it happen: lapw2 ?? or which program ... First iteration, or after a couple of scf cycles ..?? Any info on how far the failing program came (how long did it run ? case.dayfile); is there anything in the outputXX file ? ... What is your struct file ?? A single Ti atom could mean a big calculation if you are using a too large supercell and small RMTs Am 17.04.2014 03:19, schrieb eagle ying: Dear oleg: Thanks for your response. The memory usage is neglectable cause the calculation is only about one atom and my memory is 3G. As I do the command line:ulimit -s unlimited as you suggested, the stack size is unlimited as ulimit -a suggested. But the same error still occurs. 2014-4-16 下午8:08于 Oleg Rubel oru...@lakeheadu.ca mailto:oru...@lakeheadu.ca写道： The problem could be related to the stacksize. Consider setting it to unlimited. The command line looks different under different environments. Here is one possibility: $ ulimit -s $ ulimit -s unlimited You can also check the memory usage during the run via $ top Oleg On Wed, Apr 16, 2014 at 3:57 AM, leith...@gmail.com mailto:leith...@gmail.com leith...@gmail.com mailto:leith...@gmail.com wrote: Dear users: When I am trying to do a test of total energy and EFG as a function of RmtKmax for a single Ti atom, errors happened after seting rkmax as 9.0 and any value bigger: forrtl:severe(174):SIGSEGV,segmentation fault occured; stack trace terminated abnormally. Any help will be appreciated. Thanks in advance. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 mailto: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 -- - 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
