[Wien] complex

[Yundi Quan]

Hi,
For crystal structures without inversion symmetry, the complex option -c
has to be used. Does the individual subroutines (such as lapw0, lapw1, and
lapw2) of WIEN2k automatically detect whether to use -c or not? After scf
calculation, I run x lapw1 without the -c option for a crystal with broken
inversion symmetry. It didn't give any error messages or even warnings.
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Re: [Wien] complex

[Gavin Abo]

Yes, the x_lapw script automatically detects whether to use -c or not.  
So for any subroutine that you call with 'x' in front of it like 'x 
lapw2' [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07747.html 
].


On 5/10/2015 8:19 PM, Yundi Quan wrote:

Hi,
For crystal structures without inversion symmetry, the complex option 
-c has to be used. Does the individual subroutines (such as lapw0, 
lapw1, and lapw2) of WIEN2k automatically detect whether to use -c or 
not? After scf calculation, I run x lapw1 without the -c option for a 
crystal with broken inversion symmetry. It didn't give any error 
messages or even warnings.

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Re: [Wien] complex

[Yundi Quan]

Thanks.



On Sun, May 10, 2015 at 8:56 PM, Gavin Abo  wrote:

> Yes, the x_lapw script automatically detects whether to use -c or not.  So
> for any subroutine that you call with 'x' in front of it like 'x lapw2' [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07747.html
> ].
>
> On 5/10/2015 8:19 PM, Yundi Quan wrote:
>
>> Hi,
>> For crystal structures without inversion symmetry, the complex option -c
>> has to be used. Does the individual subroutines (such as lapw0, lapw1, and
>> lapw2) of WIEN2k automatically detect whether to use -c or not? After scf
>> calculation, I run x lapw1 without the -c option for a crystal with broken
>> inversion symmetry. It didn't give any error messages or even warnings.
>>
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> Wien mailing list
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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[Wien] complex calculation

[Gerhard Fecher]

Just in case someone is wondering, that complex calculations do not run as 
expected:

I realised that the W2WEB Session Info is not changed to complex
if one uses batch initialisation but only during the step by step 
initialization.

Usually this seems not to be an issue as Wien (lapw etc) uses the correct -c 
option
for such cases.
The proplem appears for example if one uses initso from w2web as
it does not find .in1c but asks to change .in1 if the info is not set to 
complex.

I did not find when this appeared the first time, at least it apperas in 9.2 
and 10.1


Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

[Wien] complex calculation

[Peter Blaha]

This is not so easy to fix, because the "complex" property can be set only 
after the
initialization. However, after batch initialization the user can jump to any 
place
(usually he is NOT going back to init).

In any case, I made a few small modifications and it will set complex in

SRC_w2web/htdocs/exec/initlapw.pl   (as soon as you click on init and have a 
case.in1c file)
SRC_w2web/htdocs/exec/rho.pl   (Here it matters if you edit case.in5 or 
case.in5c)
SRC_w2web/htdocs/util/initso.pl

If you find other places where this is a problem, please let me know.



Gerhard Fecher schrieb:
> Just in case someone is wondering, that complex calculations do not run as 
> expected:
> 
> I realised that the W2WEB Session Info is not changed to complex
> if one uses batch initialisation but only during the step by step 
> initialization.
> 
> Usually this seems not to be an issue as Wien (lapw etc) uses the correct -c 
> option
> for such cases.
> The proplem appears for example if one uses initso from w2web as
> it does not find .in1c but asks to change .in1 if the info is not set to 
> complex.
> 
> I did not find when this appeared the first time, at least it apperas in 9.2 
> and 10.1
> 
> 
> Ciao
> Gerhard
> 
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
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-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
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