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

Fri Feb 17 07:39:18 CET 2012

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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_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
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-- 
M. P. Ghimire

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

_______________________________________________
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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