[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 07:43:52 CET 2012
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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--
M. P. Ghimire
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