[Wien] lapw1 error

[Jianfeng Zhu]

Thanks, Michael. The stack size is increased. And the calculation seems running
ok. But when I check the dstart.error and lapw1.error, both give errors and it
didn't tell what's the problem. It does give warning and let me "reduce NRAD or
increase R0" or "increase parameters NPT and NPT0". I reduced the NRAD or
increased R0, but it didn't work. Also it tells some core states leak, but when
I tried to change the seperation energy, it stays the recommended value --
-6.0Ry. Could someone give me any advices? Thanks a lot.

Jianfeng (peter)  Zhu

 

----- Original Message -----
From: Michael Gurnett <michael.gurnett at kau.se>
Date: Tuesday, October 18, 2005 2:43 am
Subject: Re: [Wien] lapw1 error

> Stack size unlimited. Also what have you set NMatMax to. We are 
> running 2Gb 
> machines and for complex calculations the system starts running in 
> to 
> problem with NMATMAX larger than 7000.
> 
> Michael
> 
> ----- Original Message ----- 
> From: "Jianfeng Zhu" <jzhu32 at uwo.ca>
> To: "A Mailing list for WIEN2k users" 
> <wien at zeus.theochem.tuwien.ac.at>Sent: Monday, October 17, 2005 
> 10:32 PM
> Subject: Re: [Wien] lapw1 error
> 
> 
> >I have increased the stack size from 10240 to 40960, but it gives 
> the same
> > error. is there some other possible? By the way, the structure I 
> > calculated
> > having 16 inequavilent atoms and 64 atoms in total. Is that too 
> much?>
> > Jianfeng (peter)
> >
> >
> > ----- Original Message -----
> > From: Michael Gurnett <michael.gurnett at kau.se>
> > Date: Monday, October 17, 2005 1:05 pm
> > Subject: Re: [Wien] lapw1 error
> >
> >> This problem is covered alot in the old mails. Basically, you ran
> >> out of
> >> memory. You can try first by changing the stack size. "ulimit -
> s" I
> >> believe
> >> Michael
> >> ----- Original Message ----- 
> >> From: "Jianfeng Zhu" <jzhu32 at uwo.ca>
> >> To: <Wien at zeus.theochem.tuwien.ac.at>
> >> Sent: Monday, October 17, 2005 6:59 PM
> >> Subject: [Wien] lapw1 error
> >>
> >>
> >> > Hi there,
> >> >
> >> > It didn't give any error when setting the structure parameters
> >> and
> >> > initrilizing
> >> > the calculation. But when doing the  SCF, it shows the following
> >> error:>     start (Mon Oct 17 12:39:11 EDT 2005) with lapw0 (20/20
> >> to go)
> >> >
> >> >    cycle 1 (Mon Oct 17 12:39:11 EDT 2005) (20/20 to go)
> >> >
> >> >>   lapw0 (12:39:11) 82.534u 1.303s 4:15.41 32.8% 0+0k 0+0io 
> 10pf+0w>> >>   lapw1  -c  (12:43:27) Segmentation fault
> >> > 5.021u 0.612s 0:17.13 32.8% 0+0k 0+0io 10pf+0w
> >> >
> >> >>   stop error
> >> >
> >> > Could some told me why and how to solve it? Thanks a lot.
> >> >
> >> > Peter
> >> > _______________________________________________
> >> > Wien mailing list
> >> > Wien at zeus.theochem.tuwien.ac.at
> >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> >
> >> >
> >>
> >>
> >> _______________________________________________
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> >>
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> > 
> 
> 
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