[Wien] error in exercise 6(MgO surface slab)

[夏宇阳]

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  0xffffffffffffffff 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" <rubelo at mcmaster.ca>
收件人: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
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, harriron at 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 <peter.blaha at tuwien.ac.at>
> 日期： 2024年4月9日周二 凌晨4:07
> 收件人： wien at 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 = .10000000000000000000
> >    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 at 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.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at 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 at 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 at 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