[Wien] lapw0 error

[XU ZUO]

Dear Prof. Novak,

Thank you so much for your reply.

Best regards,

Xu Zuo


In your mail:
>From: Pavel Novak <novakp at fzu.cz>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] lapw0 error
>Date:Fri, 13 Apr 2007 14:35:22 +0200 (MET DST)
>
>Dear colleague,
> 
> what you got is in fact expected. With M||[100] your system has most
> probably lower symmetry and as a result the number of inequivalent
> atoms in .struct increased. lapw0 therefore expect longer clm's. You can
> overcome the problem by running the calculation from the scratch
> with low symmetry .struct. Alternatively you may also start from already
> converged result, using '.intermediate.struct' created by symmetso. The
> procedure is I hope described in some of my notes on WIEN webpage, if
> you'll not find it let me know.
> 
> Regards
> Pavel Novak
> 
> _________________________________________________
> Dr. Pavel Novak
> Department of Magnetism and Superconductivity
> Institute of Physics AS CR
> Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
> tel: +420 2 20 318 532
> e-mail: novakp at fzu.cz
> 
> On Fri, 13 Apr 2007, XU ZUO wrote:
> 
> > Dear Colleagues,
> >
> > I am running WIEN2k_07.2 to calculate the spin-orbital effect in ferries. I
am
> > using hybrid XC. I follow the order GGA->Hybrid->SO. At the final stage the
> > command to run WIEN is "runsp_lapw -p -eece -so -i 200 -ec 0.000001 -NI". If
spin
> > direction is 001, everything is fine. However, if it is 100, the first cycle
is
> > OK, but the calculation stop at lapw0 of the 2nd cycle. It seems that the
file
> > case.clmsum is not "long" enough. The error message is:
> >
> > forrtl: severe (24): end-of-file during read, unit 8, file
/home/xzuo/proj/wien2
> >
k/spinel/MnFe2O4/tetra/1.028/normal/frozen/ferri/H_sp/0.8/so_100/case/case.clmsu
> > m
> >
> > At the end of the 1st cycle, runsp_lapw calls mixer and write following to
the
> > dayfile:
> >
> > >   lapw0 -p -eece      (06:11:53) starting parallel lapw0 at Fri Apr 13
06:11:5
> > 3 EDT 2007
> > --------
> > running lapw0 in single mode
> > 1.326u 0.118s 0:02.47 57.8%     0+0k 0+0io 5pf+0w
> > >   orb -up -p  (06:11:56) 0.007u 0.005s 0:00.28 0.0%   0+0k 0+0io 1pf+0w
> > >   orb -dn -p  (06:11:56) 0.007u 0.004s 0:00.16 0.0%   0+0k 0+0io 0pf+0w
> > >   mixer       (06:11:58)  INFO: LM-LIST in CLMSUM changed in MIXER
> >  INFO: LM-LIST in CLMSUM changed in MIXER
> >  INFO: LM-LIST in CLMSUM changed in MIXER
> >  INFO: K-LIST in CLMSUM changed in MIXER           0
> > 0.440u 0.095s 0:01.77 29.9%     0+0k 0+0io 1pf+0w
> > :ENERGY convergence:  0 0.000001 14.9256155000000000
> > :CHARGE convergence:  0 0.0000 3.6151828
> >
> > Any idea about this problem?
> >
> > Xu Zuo
> >
> >
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> > Wien at zeus.theochem.tuwien.ac.at
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> >
> 
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