[Wien] 回复： error in exercise 6(MgO surface slab)
run_lapw发自我的手机 原始邮件 发件人： "Rubel, Oleg" 日期： 2024年4月9日周二 傍晚5:23收件人： A Mailing list for WIEN2k users 主题： Re: [Wien] error in exercise 6(MgO surface slab)At which step (command) does the segmentation fault occur?> On Apr 9, 2024, at 10:19 AM, 夏宇阳 wrote:> > Caution: External email.> > > Dear Oleg,> i just follow the guide step by step.> And the error is:> > Program received signal SIGSEGV: Segmentation fault - invalid memory reference.> > Backtrace for this error:> #0 0x817bc823960 in ???> #1 0x817bc822ac5 in ???> #2 0x817bc44251f in ???> at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0> #3 0x817bc5a1082 in ???> at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394> #4 0x57975d1a3c47 in ???> #5 0x57975d13a80e in ???> #6 0x817bc429d8f in __libc_start_call_main> at ../sysdeps/nptl/libc_start_call_main.h:58> #7 0x817bc429e3f in __libc_start_main_impl> at ../csu/libc-start.c:392> #8 0x57975d13a834 in ???> #9 0x in ???> Segmentation fault (core dumped)> >> stop error> > This wont happen when use PBE and WC> > With regards!> > Yuyang Xia___Wien mailing listWien@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH 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] 回复： error in exercise 6(MgO surface slab)
At the moment you have to use init -prec 1 instead of 1n. After that, you can rerun x kgen with 30 total points, which should lead to a 6 6 1 mesh. - I'm not aware of the other problem, but maybe Oleg Rubel knows more ... Am 08.04.2024 um 23:48 schrieb harri...@sjtu.edu.cn: Dear Prof.Blaha, It is on my home computer with wien2k_23. And there is another error existing when i do the scf of GaAs following the guide of "wien2k + w2wannier+wannier90". I can't use LDA for initialization, and it will lead an error in scf calculation. But I can use PBE and WC.They perform well. Looking forward to your reply. With regards! Yuyang Xia 发自我的手机 原始邮件 发件人： Peter Blaha 日期： 2024年4月9日周二 凌晨4:07 收件人： wien@zeus.theochem.tuwien.ac.at 主 题： Re: [Wien] error in exercise 6(MgO surface slab) Hi, Where does this happen and with which version of WIEN2k. It is on the workshop nodes or on your home computer with WIEN2k_23. I'm aware of this problem and I think I fixed in on the workshop nodes. Of course it will still happen when using WIEN2k_23 and only the next release will have fixed it. Peter Blaha Am 08.04.2024 um 16:43 schrieb 夏宇阳: > Dear all, > I am doing the latest exercise 6(MgO surface slab),and there is a error when do "init_lapw -prec 1n" > > STOP KGEN ENDS > NUMK: 1000 > basic k-mesh: 12, 12, 2 = 288, kfactor = .1000 > NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K) > At line 243 of file main.f (unit = 5, file = 'stdin') > Fortran runtime error: Bad integer for item 1 in list input > > what should i do? > Looking forward to your reply. > > With 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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.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 ___ 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. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.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
[Wien] 回复： error in exercise 6(MgO surface slab)
Dear Prof.Blaha,It is on my home computer with wien2k_23.And there is another error existing when i do the scf of GaAs following the guide of "wien2k + w2wannier+wannier90".I can't use LDA for initialization, and it will lead an error in scf calculation. But I can use PBE and WC.They perform well.Looking forward to your reply.With regards!Yuyang Xia发自我的手机 原始邮件 发件人： Peter Blaha 日期： 2024年4月9日周二 凌晨4:07收件人： wien@zeus.theochem.tuwien.ac.at主题： Re: [Wien] error in exercise 6(MgO surface slab)Hi,Where does this happen and with which version of WIEN2k.It is on the workshop nodes or on your home computer with WIEN2k_23.I'm aware of this problem and I think I fixed in on the workshop nodes. Of course it will still happen when using WIEN2k_23 and only the next release will have fixed it.Peter BlahaAm 08.04.2024 um 16:43 schrieb 夏宇阳:> Dear all,> I am doing the latest exercise 6(MgO surface slab),and there is a error when do "init_lapw -prec 1n">> STOP KGEN ENDS> NUMK: 1000> basic k-mesh: 12, 12, 2 = 288, kfactor = .1000> NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)> At line 243 of file main.f (unit = 5, file = 'stdin')> Fortran runtime error: Bad integer for item 1 in list input>> what should i do?> Looking forward to your reply.>> With 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-- ---Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 ViennaPhone: +43-158801165300Email: peter.bl...@tuwien.ac.atWWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at-___Wien mailing listWien@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienSEARCH 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
