[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 08:02:54 CET 2012
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>
> ** ** ** ** **
>
> 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] *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>****
>
> 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] *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>****
>
> 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>****
>
> ***Para****:* A Mailing list for WIEN2k users <
> 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>****
>
> 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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>
> --
> ****M.** **P.** **Ghimire********
>
>
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien****
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>
>
> --
> ****M.** **P.** **Ghimire********
>
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--
M. P. Ghimire
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