[Wien] lapw0 error

[Pavel Novak]

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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