[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1

[Madhav Ghimire]

Dear Jose,
   I have tried all those also. when you give that then you will observe
error in nn distances. Its not possible.
2012/2/17 Jose Alfredo Camargo Martinez <sork8686 at yahoo.es>

> One solution would be to increase the radii of MT
>
> José A. Camargo Martínez
> Estudiante Doctorado en Ciencias - Física
> DEPARTAMENTO DE FÍSICA
> CINVESTAV - MÉXICO D.F.
>
>   ------------------------------
> *De:* Madhav Ghimire <ghimire.mpg at gmail.com>
> *Para:* wien <Wien at zeus.theochem.tuwien.ac.at>
> *Enviado:* Jueves 16 de febrero de 2012 22:24
> *Asunto:* [Wien] Problems in generating case.struct using shell script
> and overlapping of spheres with error in lapw1
>
> Dear Peter Blaha and wien users,
>      I am trying to run a very simple compound Bi2Se3 with the given
> lattice parameters and atomic positions for space group R3m (166).
> The atomic positions along (x, y, z) are as follows:
> Bi = 0, 0. 0.40046
> Se (1) = 0, 0, 0.2097
> Se (2) = 0, 0, 0
> With the above given parameters, I initiated the calculations, but when I
> select l start =-6 or -9 or any value between -1 to -9.9 for energy to
> separate core and valence states, it shows that core charge leaks out of
> the spheres. Then the calculations stuck there itself. The error to this is
> as listed below:
> Commandline: *x lstart *
> Program input is: *"13 -6.0 "*
>
>   SELECT XCPOT:
>   recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
>                 5: LSDA
>                11: GGA (Wu-Cohen 2006)
>   SELECT ENERGY to separate core and valence states:
>   recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>  WARNING:  0.328380476966373       CORE electrons leak out of MT-sphere !!!!
>  WARNING:   1.30946564796119       CORE electrons leak out of MT-sphere !!!!
>  WARNING:   1.30946564796119       CORE electrons leak out of MT-sphere !!!!
> LSTART ENDS
> 0.537u 0.023s 0:00.59 93.2%	0+0k 8+0io 0pf+0w
>
>
>  When I perform for other compounds complexer than Bi2Se3, I resolve the
> problem easily by changing its RMT value or lattice parameters or the
> energy to separate core/valence states. Here I do not understand why this
> case arises. This case occurs especially for wien2k 05 to 09 version. I did
> the same calculation using wien2k 11 version, here I got through this
> problem by selecting 1.0 as the alternative option given as ALTERNATIVELY:
> specify charge localization (between 0.97 and 1.0) to select core state.
> Then once I complete initialization part and give a run scf cycles, I
> observe error in show dayfile as:
>
> start 	(Fri Feb 17 12:32:41 JST 2012) with lapw0 (40/99 to go)
>
>     cycle 1 	(Fri Feb 17 12:32:41 JST 2012) 	(40/99 to go)
>
> >   lapw0 	(12:32:41) 11.846u 0.116s 0:12.02 99.4%	0+0k 0+4712io 0pf+0w
> >   lapw1  -up    	(12:32:53) 150.227u 0.014s 2:30.80 99.6%	0+0k 0+1088io 0pf+0w
>
> >   stop error
>
> To clarify this, I checked the error file and error is observed in lapw1
> as listed below:
> Error in LAPW1
>  'SELECT' - no energy limits found for L=
> 2
>  'SELECT' - E-bottom  -10.46100   E-top
> -200.00000
> I do not understand why this case is observed in this particular compound
> although there had been a work on the same material using wien2k code.
> Apart from this, I have a question regarding *"How to generate a
> case.struct without using the w2web". I hope the experts in wien2k
> generally use shell script rather than the interface so hopefully you can
> instruct the step by step commands for generating case. struct.
> *Thank you in advance
> Best regards
> --
> M. P. Ghimire
>
>
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-- 
M. P. Ghimire
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