[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1
Madhav Ghimire
ghimire.mpg at gmail.com
Fri Feb 17 08:30:05 CET 2012
Dear Gerhard,
You are right in the point that my RMT's are very small. But if you
increase the RMT, you will observe error in x nn. I have used the value of
Rmt for Bi as 1.75, Se 1 as 1.58 and Se (2) as 1.69 as referred in the
paper of Mishra et al ; JPCM 9 (1997) 461 before using the data which I
sent you all. So I could not clarify where the data was wrong. Hope you all
could solve it out.
Regards
Ghimire
On Fri, Feb 17, 2012 at 4:18 PM, Fecher, Gerhard <fecher at uni-mainz.de>wrote:
> your RMT's are too small, or in other words: youre structure is wrong
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von
> "Madhav Ghimire [ghimire.mpg at gmail.com]
> Gesendet: Freitag, 17. Februar 2012 08:02
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Problems in generating case.struct using shell script
> and overlapping of spheres with error in lapw1
>
> Dear Ghosh and wien users,
> If you leave Z blank in the structure file, then also it will be taken
> automatically once you save the structure file. The matter may be something
> else I suppose. I have tried this also as you mentioned but of no use.
> Anyway, one of the wien friend from Russia had asked for the structure
> file. I am attaching herewith its structure file. Could you please check.
> Please have a trial.
> Thanks and best regards
> Ghimire
>
> 2012/2/17 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in<mailto:
> ssghosh at igcar.gov.in>>
> I guess this problem is with R0 which has been discussed before in the
> mailing list. When you enter the atomic positions through w2web, do not
> mention Z for the atom. Leave it blank.
>
>
> ________________________________
> From: wien-bounces at zeus.theochem.tuwien.ac.at<mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at> [mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at<mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at>] On Behalf Of Madhav Ghimire
> Sent: Friday, February 17, 2012 12:14 PM
>
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Problems in generating case.struct using shell script
> and overlapping of spheres with error in lapw1
>
> Dear Ghosh,
> Yes, for the space group 166, I have the converted lattice parameters
> to hexagonal setting. If you are giving Rmt value approx. between 1.4 to
> 3.0 for Be, then you observe an error in NN distances. So, for this, you
> must allow for Set automatically Rmt and continue editing. This will take
> care of your Rmt but the question is on initialization part and error in
> lapw1. Please have a try on this sample (of course if you find time).
> Now regarding the use of w2web, yes I want to use the shell script for
> generating the case. struct file. Thanks for your information. But could I
> know where the cif file use to be (or do we need to download separately).
> If so, please guide.
> Thanks in advance
> M. P. Ghimire
> 2012/2/17 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in<mailto:
> ssghosh at igcar.gov.in>>
> Since the space group is 166, have you converted the lattice parameters to
> hexagonal setting
> My limited experience with w2web is that it automatically sets the RMT. It
> should be around 2.50 for Bi.
>
> If you do not want to use the graphical interface, you must have the cif
> file and use the cif2struct command.
>
>
>
> ________________________________
> From: wien-bounces at zeus.theochem.tuwien.ac.at<mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at> [mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at<mailto:
> wien-bounces at zeus.theochem.tuwien.ac.at>] On Behalf Of Madhav Ghimire
> Sent: Friday, February 17, 2012 11:33 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Problems in generating case.struct using shell script
> and overlapping of spheres with error in lapw1
>
> Dear Jose,
> For the generation of structure file, Can I generate a case. struct
> file without using the graphical interface. In wien2k userguide, it ask us
> to use w2web to generate the structure file. I want to generate a structure
> file without using w2web (graphical interface).
> In the meantime, as you mentioned in your last mail, I have checked the
> RmtKmax ranging between 3 to 8. But then also I observe the error as:
> Error in LAPW1
> 'INILPW' - can't open unit: 18
> 'INILPW' - filename: bise.vsp
> 'INILPW' - status: old form: formatted
> 'LAPW1' - INILPW aborted unsuccessfully.
> Hope someone might have resolved this. If still there is any possibility,
> please kindly inform. Thanks for your kind suggestion.
> Regards
> M. P. Ghimire
> 2012/2/17 Jose Alfredo Camargo Martinez <sork8686 at yahoo.es<mailto:
> sork8686 at yahoo.es>>
> Us also appeared this error (CORE electrons leak out of MT-sphere) in
> earlier versions of the code (wien2k_09), was very rare, as its solution.
> The solution: In the construction of the case.struct using the
> graphical environment (w2web) do NOT enter the atomic number (Z)
> corresponding, simply enter only the atomic symbol. This removed the error
> in lstart!!!
>
> For what used old versions, if you already have new version wien2k_11.
>
> Now, the error in LAPW1, could be solved by adjusting the value of * RMT
> Kmax, considering (RMT * Kmax) / (RMTmin) = approximately 3.5 ( check
> mailing-list)
>
> (excuse my bad english)
> José A. Camargo Martínez
> Estudiante Doctorado en Ciencias - Física
> DEPARTAMENTO DE FÍSICA
> CINVESTAV - MÉXICO D.F.
> ________________________________
> De: Madhav Ghimire <ghimire.mpg at gmail.com<mailto:ghimire.mpg at gmail.com>>
> Para: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Enviado: Jueves 16 de febrero de 2012 22:54
> Asunto: Re: [Wien] Problems in generating case.struct using shell script
> and overlapping of spheres with error in lapw1
>
> 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<mailto:
> 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<mailto:ghimire.mpg at gmail.com>>
> Para: wien <Wien at zeus.theochem.tuwien.ac.at<mailto:
> 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
>
> _______________________________________________
> Wien mailing list
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>
>
>
> --
> M. P. Ghimire
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> --
> M. P. Ghimire
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> --
> M. P. Ghimire
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
M. P. Ghimire
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