subject:"\[Wien\] nnn too small"

Re: [Wien] nnn too small

2017-08-03 Thread afiq radzwan

Okay sir i'll try to update the latest version. Thank you for your help

Afiq Radzwan,
Master of philosophy(Physics) candidate
Department of Physics,
Faculty of Science,
Universiti Teknologi Malaysia,
81310 UTM Johor Bahru, JOHOR,
MALAYSIA.
af...@live.utm.my afiqradzwan1...@gmail.com
+601112108576

On Thu, Aug 3, 2017 at 4:59 PM, Peter Blaha 
wrote:

> Your struct file works nicely with WIEN2k_17. Update your wien2k.
>
> Note: you must follow the suggestions of sgroup ! (inversion)
>
> (PS: do you really need such a thick slab ???
> for such a large cell you should use larger, carefully selected RMTs and
> you will need a powerful cluster with many cores using mpi)
>
>
> On 08/02/2017 01:35 PM, afiq radzwan wrote:
>
>> Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I
>> have problem with initialization after constructing supercell. I am
>> trying to increase the unit cell up to 6 unit in z direction  and I got
>> these on my terminal for x nn:
>>
>> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
>> (about
>>   1.d-5, 20)]
>> 2
>>  DSTMAX:   236.73903510
>>  iix,iiy,iiz  12  33   2   264.09729600
>>246.52669800426.55682000
>>  nnn too small
>> 0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w
>>
>>
>> But everything is okay with 5 unit cell. Is it an error? and how to fix
>> it?
>>
>>
>> I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages,
>> but I couldn't solve my problem.
>>
>>
>> Thanks and regards
>>
>>
>> Afiq Radzwan,
>> Doctor of philosophy(Physics) candidate
>> Department of Physics,
>> Faculty of Science,
>> Universiti Teknologi Malaysia,
>> 81310 UTM Johor Bahru, JOHOR,
>> Malaysia 
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] nnn too small

2017-08-03 Thread Peter Blaha


Your struct file works nicely with WIEN2k_17. Update your wien2k.

Note: you must follow the suggestions of sgroup ! (inversion)

(PS: do you really need such a thick slab ???
for such a large cell you should use larger, carefully selected RMTs and 
you will need a powerful cluster with many cores using mpi)


On 08/02/2017 01:35 PM, afiq radzwan wrote:

Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I
have problem with initialization after constructing supercell. I am
trying to increase the unit cell up to 6 unit in z direction  and I got
these on my terminal for x nn:

specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about
  1.d-5, 20)]
2
 DSTMAX:   236.73903510
 iix,iiy,iiz  12  33   2   264.09729600
   246.52669800426.55682000
 nnn too small
0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w


But everything is okay with 5 unit cell. Is it an error? and how to fix it?


I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages,
but I couldn't solve my problem.


Thanks and regards


Afiq Radzwan,
Doctor of philosophy(Physics) candidate
Department of Physics,
Faculty of Science,
Universiti Teknologi Malaysia,
81310 UTM Johor Bahru, JOHOR,
Malaysia 


___
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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] nnn too small

2017-08-02 Thread Laurence Marks

I wrote "2 1D-5 20".

On Wed, Aug 2, 2017 at 7:07 AM, afiq radzwan 
wrote:

> but sir even I   change dlimit & dstmax with different  value such as
> 0.5,1 and 20, the result is still the same
>
> Afiq Radzwan,
> Master of philosophy(Physics) candidate
> Department of Physics,
> Faculty of Science,
> Universiti Teknologi Malaysia,
> 81310 UTM Johor Bahru, JOHOR,
> MALAYSIA.
> af...@live.utm.my afiqradzwan1...@gmail.com
> +601112108576
>
> On Wed, Aug 2, 2017 at 7:41 PM, Laurence Marks 
> wrote:
>
>> As the code suggests, change dlimit & dstmax, e.g. enter
>>
>> 2 1.d-5 20
>>
>> (not "2").
>>
>> I am 98% certain this will remove the issue.
>>
>> ---
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> http://www.numis.northwestern.edu
>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
>> 
>> Co-Editor, Acta Cryst A
>>
>>
>> On Aug 2, 2017 06:35, "afiq radzwan"  wrote:
>>
>> Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I
>> have problem with initialization after constructing supercell. I am trying
>> to increase the unit cell up to 6 unit in z direction  and I got these on
>> my terminal for x nn:
>>
>> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
>> (about
>>   1.d-5, 20)]
>> 2
>>  DSTMAX:   236.73903510
>>  iix,iiy,iiz  12  33   2   264.09729600
>>246.52669800426.55682000
>>  nnn too small
>> 0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w
>>
>>
>> But everything is okay with 5 unit cell. Is it an error? and how to fix
>> it?
>>
>>
>> I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages,
>> but I couldn't solve my problem.
>>
>>
>> Thanks and regards
>>
>>
>> Afiq Radzwan,
>> Doctor of philosophy(Physics) candidate
>> Department of Physics,
>> Faculty of Science,
>> Universiti Teknologi Malaysia,
>> 81310 UTM Johor Bahru, JOHOR,
>> Malaysia <+60%2011-1210%208576>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>> 
>>
>>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
___
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Re: [Wien] nnn too small

2017-08-02 Thread afiq radzwan

but sir even I   change dlimit & dstmax with different  value such as
0.5,1 and 20, the result is still the same

Afiq Radzwan,
Master of philosophy(Physics) candidate
Department of Physics,
Faculty of Science,
Universiti Teknologi Malaysia,
81310 UTM Johor Bahru, JOHOR,
MALAYSIA.
af...@live.utm.my afiqradzwan1...@gmail.com
+601112108576

On Wed, Aug 2, 2017 at 7:41 PM, Laurence Marks 
wrote:

> As the code suggests, change dlimit & dstmax, e.g. enter
>
> 2 1.d-5 20
>
> (not "2").
>
> I am 98% certain this will remove the issue.
>
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Aug 2, 2017 06:35, "afiq radzwan"  wrote:
>
> Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I
> have problem with initialization after constructing supercell. I am trying
> to increase the unit cell up to 6 unit in z direction  and I got these on
> my terminal for x nn:
>
> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
> (about
>   1.d-5, 20)]
> 2
>  DSTMAX:   236.73903510
>  iix,iiy,iiz  12  33   2   264.09729600
>246.52669800426.55682000
>  nnn too small
> 0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w
>
>
> But everything is okay with 5 unit cell. Is it an error? and how to fix it?
>
>
> I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages,
> but I couldn't solve my problem.
>
>
> Thanks and regards
>
>
> Afiq Radzwan,
> Doctor of philosophy(Physics) candidate
> Department of Physics,
> Faculty of Science,
> Universiti Teknologi Malaysia,
> 81310 UTM Johor Bahru, JOHOR,
> Malaysia <+60%2011-1210%208576>
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
___
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Re: [Wien] nnn too small

2017-08-02 Thread Laurence Marks

As the code suggests, change dlimit & dstmax, e.g. enter

2 1.d-5 20

(not "2").

I am 98% certain this will remove the issue.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Aug 2, 2017 06:35, "afiq radzwan"  wrote:

Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I
have problem with initialization after constructing supercell. I am trying
to increase the unit cell up to 6 unit in z direction  and I got these on
my terminal for x nn:

specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about
  1.d-5, 20)]
2
 DSTMAX:   236.73903510
 iix,iiy,iiz  12  33   2   264.09729600
   246.52669800426.55682000
 nnn too small
0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w


But everything is okay with 5 unit cell. Is it an error? and how to fix it?


I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages,
but I couldn't solve my problem.


Thanks and regards


Afiq Radzwan,
Doctor of philosophy(Physics) candidate
Department of Physics,
Faculty of Science,
Universiti Teknologi Malaysia,
81310 UTM Johor Bahru, JOHOR,
Malaysia <+60%2011-1210%208576>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] nnn too small

2017-08-02 Thread afiq radzwan

Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I
have problem with initialization after constructing supercell. I am trying
to increase the unit cell up to 6 unit in z direction  and I got these on
my terminal for x nn:

specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about
  1.d-5, 20)]
2
 DSTMAX:   236.73903510
 iix,iiy,iiz  12  33   2   264.09729600
   246.52669800426.55682000
 nnn too small
0.0u 0.0s 0:01.32 0.0% 0+0k 0+40io 0pf+0w


But everything is okay with 5 unit cell. Is it an error? and how to fix it?


I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages,
but I couldn't solve my problem.


Thanks and regards


Afiq Radzwan,
Doctor of philosophy(Physics) candidate
Department of Physics,
Faculty of Science,
Universiti Teknologi Malaysia,
81310 UTM Johor Bahru, JOHOR,
Malaysia <+60%2011-1210%208576>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] nnn too small

Re: [Wien] nnn too small

Re: [Wien] nnn too small

Re: [Wien] nnn too small

Re: [Wien] nnn too small

[Wien] nnn too small

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