Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[delamora]

so much the better it is very cold here !!!
(correct me if I am wrong)
I cannot correct you since I do not know where you are!

relaxation of atomic positions is possible only for functionals for which the 
forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is not the 
case with spin-orbit coupling or the full hybrid functionals.
About this I think you are right. As I said, for forces the type of 
functional is not that important and better heat your room with a more 
efficient heater!

Saludos from Mexico City (North of Mexico can be quite cold this time 
of the year)

Pablo
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Re: [Wien] (no subject)

[Gavin Abo]

You probably compiled WIEN2k as a 32 bit application on a 64 bit 
Ubuntu.  So when it tries to load the 64 bit libfftw3.so.3, it gives 
that error because it needs and cannot find the 32 bit libfftw3.so.3 [ 
http://askubuntu.com/questions/436802/why-do-i-get-error-while-loading-shared-libraries-libgl-so-1-wrong-elf-class 
].


You might be able to solve the problem by installing the 32 bit 
libraries [ 
http://askubuntu.com/questions/60751/is-it-possible-to-have-32-bit-libraries-installed-on-a-64-bit-system 
]: sudo apt-get install ia32-libs


However, the recommended way to solve the problem would be to run 
siteconfig, change the compile settings to 64 bit ones, and recompile 
WIEN2k as a 64 bit application (without any compile time errors).


On 12/24/2015 9:20 AM, said chibani wrote:

dear tomas
the probleme is
error while loading shared libraries: libfftw3.so.3: wrong ELF class: ELFCLASS64
hup: Command not found.



please give men answer


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Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[delamora]

My impression is that for the forces the full hybrid functionals won't give you 
better results, but your computer will get much hotter!!!



De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de kadda AMARA 

Enviado: jueves, 24 de diciembre de 2015 06:24 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] relaxation of atomic positions with the full hybrid functionals

Hi,
Is it possible to perform relaxation of atomic positions (mini or MSR1a) with 
the full hybrid functionals?
best regards
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Re: [Wien] relaxation of atomic positions with the full hybrid functionals

[kadda AMARA]

so much the better it is very cold here !!!
(correct me if I am wrong)
relaxation of atomic positions is possible only for functionals for which
the forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is
not the case with spin-orbit coupling or the full hybrid functionals.
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Re: [Wien] (no subject)

[said chibani]

dear tomas
the probleme is

error while loading shared libraries: libfftw3.so.3: wrong ELF class: ELFCLASS64
hup: Command not found.




please give men answer

2015-12-24 7:55 GMT+01:00 Gavin Abo :

> For Ubuntu, you can read the Ubuntu Documentation.  For example, you can
> go to:
>
> https://help.ubuntu.com/
>
> Next, enter in the search box: terminal
>
> Then, you should be able to find things like "What is a terminal and how
> do I open and use it?":
>
>
> http://askubuntu.com/questions/38162/what-is-a-terminal-and-how-do-i-open-and-use-it
>
> The error message in your email is too generic, so you need to narrow down
> or provide more information on the cause of the error.  To do that, the
> information at the following links might be helpful:
>
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11129.html
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11434.html
>
>
> On 12/23/2015 4:59 PM, said chibani wrote:
>
> DEAR TOMAS
> thank you for your answer but I d'ont understand this solution  because I
> m a new in the program lunix ubunto and wien2k  please help me
> said
>
> 2015-12-23 13:26 GMT+01:00 Tomas Kana :
>
>> Dear Said,
>> Will you try to initialize in the terminal window instead?
>> Just go to your case directory and type
>> init_lapw
>> With best regards
>> Tomas
>>
>> -- Původní zpráva --
>> Od: said chibani 
>> Komu: wien@zeus.theochem.tuwien.ac.at
>> Datum: 23. 12. 2015 12:10:24
>> Předmět: [Wien] (no subject)
>>
>> - I am running wien2k version 14.2 on a  system  of type ubunto 12-04 LTS
>>
>>  I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04
>>
>> I tried the TiC calculation, but it doesn't work.
>> When I click the "x dstart" on the page of "initialize calculation"
>> this is displayed.
>> error: command   /home/said/WIEN2k/dstart dstart.def   failed
>> Then I open "view TiC.outputd and cp TiC.in0_std TiC.in0",
>> and there is
>> System Error
>> Can't read file //home/said/WIEN2k/TiC/TiC.outputd
>> I could not solve this problem by myself. Please help me
>>
>>
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>
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[Wien] relaxation of atomic positions with the full hybrid functionals

[kadda AMARA]

Hi,
Is it possible to perform relaxation of atomic positions (mini or MSR1a)
with the full hybrid functionals?
best regards
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