Re: [Wien] error in exercise 6(MgO surface slab)
As far as I understood the problem occurs in a simple scf calculation with simple Si - it doesn't work with LDA option and works with PBE? Then it's better to send us the input files and the sequence of action so that we could repeat the problem. And describe the whole problem in details, error files, dayfile, and so forth. Best wishes, Lyudmila Dobysheva 23.04.2024 14:31, 夏宇阳 : PBE has no problem. The version is 23.2. The compiler are gfortran and OpenBLAS 发件人: "Peter Blaha" Try PBE instead of LDA. Which version are you using ? Which compiler ? Am 23.04.2024 um 11:35 schrieb 夏宇阳: It doesnt work with Si. Same error came out. 发件人: "Rubel, Oleg" 主题: Re: [Wien] error in exercise 6(MgO surface slab) I see that the error occurs in the SCF cycle _before_ Wannier-related commands are called. This means that you cannot run GaAs with XC=LDA. You can test if Si runs with LDA (using identical initialization parameters). -- Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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 exercise 6(MgO surface slab)
PBE has no problem. The version is 23.2. The compiler are gfortran and OpenBLAS - 原始邮件 - 发件人: "Peter Blaha" 收件人: "wien" 发送时间: 星期二, 2024年 4 月 23日 下午 6:11:26 主题: Re: [Wien] error in exercise 6(MgO surface slab) Try PBE instead of LDA. Which version are you using ? Which compiler ? My present version runs fine with LDA and I cannot remember that there were problems related to LDA. Peter Blaha Am 23.04.2024 um 11:35 schrieb 夏宇阳: > It doesnt work with Si. > Same error came out. > > - 原始邮件 - > 发件人: "Rubel, Oleg" > 收件人: "A Mailing list for WIEN2k users" > 发送时间: 星期三, 2024年 4 月 10日 下午 4:06:59 > 主题: Re: [Wien] error in exercise 6(MgO surface slab) > > I see that the error occurs in the SCF cycle _before_ Wannier-related > commands are called. This means that you cannot run GaAs with XC=LDA. You can > test if Si runs with LDA (using identical initialization parameters). > > Oleg > >> On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote: >> >> Caution: External email. >> >> run_lapw >> >> 发自我的手机 > ___ > 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 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 exercise 6(MgO surface slab)
Try PBE instead of LDA. Which version are you using ? Which compiler ? My present version runs fine with LDA and I cannot remember that there were problems related to LDA. Peter Blaha Am 23.04.2024 um 11:35 schrieb 夏宇阳: It doesnt work with Si. Same error came out. - 原始邮件 - 发件人: "Rubel, Oleg" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期三, 2024年 4 月 10日 下午 4:06:59 主题: Re: [Wien] error in exercise 6(MgO surface slab) I see that the error occurs in the SCF cycle _before_ Wannier-related commands are called. This means that you cannot run GaAs with XC=LDA. You can test if Si runs with LDA (using identical initialization parameters). Oleg On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote: Caution: External email. run_lapw 发自我的手机 ___ 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
Re: [Wien] error in exercise 6(MgO surface slab)
It doesnt work with Si. Same error came out. - 原始邮件 - 发件人: "Rubel, Oleg" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期三, 2024年 4 月 10日 下午 4:06:59 主题: Re: [Wien] error in exercise 6(MgO surface slab) I see that the error occurs in the SCF cycle _before_ Wannier-related commands are called. This means that you cannot run GaAs with XC=LDA. You can test if Si runs with LDA (using identical initialization parameters). Oleg > On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote: > > Caution: External email. > > run_lapw > > 发自我的手机 ___ 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] error in exercise 6(MgO surface slab)
I see that the error occurs in the SCF cycle _before_ Wannier-related commands are called. This means that you cannot run GaAs with XC=LDA. You can test if Si runs with LDA (using identical initialization parameters). Oleg > On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote: > > Caution: External email. > > run_lapw > > 发自我的手机 ___ 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 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 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 exercise 6(MgO surface slab)
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 - 原始邮件 - 发件人: "Rubel, Oleg" 收件人: "A Mailing list for WIEN2k users" 发送时间: 星期二, 2024年 4 月 09日 下午 3:21:30 主题: Re: [Wien] error in exercise 6(MgO surface slab) Dear Yuyang, I tested the tutorial and initialized the calculation with "init_lapw -b -vxc 5 -numk 600”. It works on my end (Wien2k v23.2, Wannier90 v2.1.0). We also tested with Wannier 3.X for the workshop. Please be more specific about your steps leading to the error message and the message itself. Thank you Oleg > On Apr 8, 2024, at 11:48 PM, harri...@sjtu.edu.cn wrote: > > Caution: External email. > > 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 ___ 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] error in exercise 6(MgO surface slab)
Dear Yuyang, I tested the tutorial and initialized the calculation with "init_lapw -b -vxc 5 -numk 600”. It works on my end (Wien2k v23.2, Wannier90 v2.1.0). We also tested with Wannier 3.X for the workshop. Please be more specific about your steps leading to the error message and the message itself. Thank you Oleg > On Apr 8, 2024, at 11:48 PM, harri...@sjtu.edu.cn wrote: > > Caution: External email. > > 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 ___ 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 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] error in exercise 6(MgO surface slab)
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
