[Wien] Error in mBJGGA
Dear Wien2k users I am am running mBJGGA calculations for ternary alloy. the super cell is of 8 atoms and doping is 0.75. For 0.25 doping, the mBJGGA calculations (spin is involved) have completed with no error, but for 0.75 doping the following error is appearing. [msajjad@msajjad SCF75]$ runsp_lapw -cc 0.1 -in1new 2 -i 100 -NI forrtl: severe (24): end-of-file during read, unit 60, file /home/msajjad/3rdpaper/MgVTe/SCF75/SCF75.inhf Image PCRoutineLineSource lapw0 005405AD Unknown Unknown Unknown lapw0 0053F0B5 Unknown Unknown Unknown lapw0 004DF760 Unknown Unknown Unknown lapw0 0049E7AA Unknown Unknown Unknown lapw0 0049DFA0 Unknown Unknown Unknown lapw0 004BDE9C Unknown Unknown Unknown lapw0 00441273 MAIN__255 lapw0.F lapw0 00403BAC Unknown Unknown Unknown libc.so.6 0034BF01ECDD Unknown Unknown Unknown lapw0 00403AA9 Unknown Unknown Unknown stop error Please help me to overcome this problem. With thanks M. Sajjad ___ 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] Error in mBJGGA
Hi, you have probably not selected the correct value for indxc in case.in0 or case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr. I guess that you did it correctly for 0.25 doping. F. Tran On Tue, 3 Sep 2013, Muhammad Sajjad wrote: Dear Wien2k users I am am running mBJGGA calculations for ternary alloy. the super cell is of 8 atoms and doping is 0.75. For 0.25 doping, the mBJGGA calculations (spin is involved) have completed with no error, but for 0.75 doping the following error is appearing. [msajjad@msajjad SCF75]$ runsp_lapw -cc 0.1 -in1new 2 -i 100 -NI forrtl: severe (24): end-of-file during read, unit 60, file /home/msajjad/3rdpaper/MgVTe/SCF75/SCF75.inhf Image PC Routine Line Source lapw0 005405AD Unknown Unknown Unknown lapw0 0053F0B5 Unknown Unknown Unknown lapw0 004DF760 Unknown Unknown Unknown lapw0 0049E7AA Unknown Unknown Unknown lapw0 0049DFA0 Unknown Unknown Unknown lapw0 004BDE9C Unknown Unknown Unknown lapw0 00441273 MAIN__ 255 lapw0.F lapw0 00403BAC Unknown Unknown Unknown libc.so.6 0034BF01ECDD Unknown Unknown Unknown lapw0 00403AA9 Unknown Unknown Unknown stop error Please help me to overcome this problem. With thanks M. Sajjad ___ 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] Error in mBJGGA
Dear F. Tran Thank you for correction. I made a mistake in case.in0_grr by selecting indxc value 55 instead of 50, and I am repeating this mistake for two days :( True Regards M. Sajjad On Tue, Sep 3, 2013 at 3:57 PM, t...@theochem.tuwien.ac.at wrote: Hi, you have probably not selected the correct value for indxc in case.in0 or case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr. I guess that you did it correctly for 0.25 doping. F. Tran On Tue, 3 Sep 2013, Muhammad Sajjad wrote: Dear Wien2k users I am am running mBJGGA calculations for ternary alloy. the super cell is of 8 atoms and doping is 0.75. For 0.25 doping, the mBJGGA calculations (spin is involved) have completed with no error, but for 0.75 doping the following error is appearing. [msajjad@msajjad SCF75]$ runsp_lapw -cc 0.1 -in1new 2 -i 100 -NI forrtl: severe (24): end-of-file during read, unit 60, file /home/msajjad/3rdpaper/MgVTe/**SCF75/SCF75.inhf Image PCRoutineLine Source lapw0 005405AD Unknown Unknown Unknown lapw0 0053F0B5 Unknown Unknown Unknown lapw0 004DF760 Unknown Unknown Unknown lapw0 0049E7AA Unknown Unknown Unknown lapw0 0049DFA0 Unknown Unknown Unknown lapw0 004BDE9C Unknown Unknown Unknown lapw0 00441273 MAIN__255 lapw0.F lapw0 00403BAC Unknown Unknown Unknown libc.so.6 0034BF01ECDD Unknown Unknown Unknown lapw0 00403AA9 Unknown Unknown Unknown stop error Please help me to overcome this problem. With thanks M. Sajjad ___ 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] Reg: wannier
Dear Swetarekha Ram, On 09/01/2013 06:17 PM, Swetarekha Ram wrote: I am running wannier function programme. I have followed the UG and could able to reproduce the example. Now I was running for other compound, with the perovskite structure. When I put the command write_win case, I got the error as below. I have checked the memory of my system also, I have nearly 200 GB space. This step need more than this space for the calculation . Or what could be the reason ? glibc detected *** write_win: malloc(): memory corruption: 0x00ec00b0 *** From this error message, I can only tell you that something went wrong in `write_win´ (although the real problem may be at an earlier step); and it is not an out of memory error (incidentally, are you sure that 200 GB is not your disk space rather than RAM [=memory]). Please tell us what you did to arrive at this error, and/or produce a more meaningful error message (compile with `-g´, debug print statements, ...). Elias Assmann ___ 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] Error in mBJGGA
Dear Sajjad, I made a mistake in case.in0_grr by selecting indxc value 55 instead of 50, and I am repeating this mistake for two days :( In order to avoid such a mistake, you can use init_mbj_lapw script twice. This script automatically (in its second run) edits case.in0 and sets indxc to 28 and copes case.in0 to case.ino_grr and sets indxc to 50 in case.in0_grr. For more information see 4.5.9 section of the users guide. Sincerely yours, S. Jalali From: Muhammad Sajjad sajja...@gmail.com To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, September 3, 2013 1:15 PM Subject: Re: [Wien] Error in mBJGGA Dear F. Tran Thank you for correction. I made a mistake in case.in0_grr by selecting indxc value 55 instead of 50, and I am repeating this mistake for two days :( True Regards M. Sajjad On Tue, Sep 3, 2013 at 3:57 PM, t...@theochem.tuwien.ac.at wrote: Hi, you have probably not selected the correct value for indxc in case.in0 or case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr. I guess that you did it correctly for 0.25 doping. F. Tran On Tue, 3 Sep 2013, Muhammad Sajjad wrote: Dear Wien2k users I am am running mBJGGA calculations for ternary alloy. the super cell is of 8 atoms and doping is 0.75. For 0.25 doping, the mBJGGA calculations (spin is involved) have completed with no error, but for 0.75 doping the following error is appearing. [msajjad@msajjad SCF75]$ runsp_lapw -cc 0.1 -in1new 2 -i 100 -NI forrtl: severe (24): end-of-file during read, unit 60, file /home/msajjad/3rdpaper/MgVTe/SCF75/SCF75.inhf Image PC Routine Line Source lapw0 005405AD Unknown Unknown Unknown lapw0 0053F0B5 Unknown Unknown Unknown lapw0 004DF760 Unknown Unknown Unknown lapw0 0049E7AA Unknown Unknown Unknown lapw0 0049DFA0 Unknown Unknown Unknown lapw0 004BDE9C Unknown Unknown Unknown lapw0 00441273 MAIN__ 255 lapw0.F lapw0 00403BAC Unknown Unknown Unknown libc.so.6 0034BF01ECDD Unknown Unknown Unknown lapw0 00403AA9 Unknown Unknown Unknown stop error Please help me to overcome this problem. With thanks M. Sajjad ___ 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] Reg: wannier
Respected Sir, Thank You sir for your reply. 200 GB is my the disk space not the ram memory. Here I am writing the complete procedure what I have followed First I have completed the scf by using the 8*8*8 k mesh. After completing the scf, I have done the band structure calculation as follows. I have created the case.klist_band from the w2web page and then i followed the command x lapw1 -band, x spaghetti. Now I got the band structure. Then I copied the case.struct to case.ksym. In the case.ksym file I have removed the all symmetry matrix except the 1 symmetry where I have the diagonal points 1 1 1. Then I used x kgen -so and took the 8*8*8 mesh and got total 512 points in the irriducible Brillouin zone. Then I ran x lapw1 find_bands case -2 1 write_w2win case and then write_win In this point I got the error massage as before Thanking You On Tue, Sep 3, 2013 at 2:38 PM, Elias Assmann elias.assm...@gmail.comwrote: Dear Swetarekha Ram, On 09/01/2013 06:17 PM, Swetarekha Ram wrote: I am running wannier function programme. I have followed the UG and could able to reproduce the example. Now I was running for other compound, with the perovskite structure. When I put the command write_win case, I got the error as below. I have checked the memory of my system also, I have nearly 200 GB space. This step need more than this space for the calculation . Or what could be the reason ? glibc detected *** write_win: malloc(): memory corruption: 0x00ec00b0 *** From this error message, I can only tell you that something went wrong in `write_win´ (although the real problem may be at an earlier step); and it is not an out of memory error (incidentally, are you sure that 200 GB is not your disk space rather than RAM [=memory]). Please tell us what you did to arrive at this error, and/or produce a more meaningful error message (compile with `-g´, debug print statements, ...). Elias Assmann __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Swetarekha Ram, Research Scholar, Dept. of Physics, IIT Hyderabad. ___ 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] total energy
Hi everybody: when I use Wien2k to calculate the total energy, it has some warnings, e.g. WARNING: NE limited by NUME in param.inc or QTL-B value eq. 7.43 in Band of energy -0.31938 ATOM= 14 L= 1. However, it can calculate successfully. My question is with these warnings, the total energy is still maintain accurate, or it can not be believable? ___ 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] total energy
Please refer to the FAQ QTL-B error: http://www.wien2k.at/reg_user/faq/qtlb.html I hope this will help. Oleg Original message From: nju...@sina.com Date: 03-09-2013 21:49 (GMT-05:00) To: wien wien@zeus.theochem.tuwien.ac.at Subject: [Wien] total energy Hi everybody: when I use Wien2k to calculate the total energy, it has some warnings, e.g. WARNING: NE limited by NUME in param.inc or QTL-B value eq. 7.43 in Band of energy -0.31938 ATOM= 14 L= 1. However, it can calculate successfully. My question is with these warnings, the total energy is still maintain accurate, or it can not be believable? ___ 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
