Re: [Pw_forum] Pw_forum Digest, Vol 92, Issue 16

2015-03-30 Thread Paolo Giannozzi 
I did what you claim you did and didn't work. It works.
The error ou report is due to a bad "make.depend" file:
in GWW/gww/make.depend, you have a line:
  gww.o: @mp_world@
that is absent in the released package

Paolo

On Sat, 2015-03-28 at 18:29 +, Mahmoud Hammouri wrote:
> I did what you mention but this is the error I got:
> 
> make: *** No rule to make target `@mp_world@', needed by `gww.o'.  Stop.
> 
> 
> >> I'm trying to compile GWW, but I'm facing problems. I followed the
> >> steps mention at http://www.gwl-code.org but it did not work.
> 
> >download the GWW package:
> >http://www.qe-forge.org/gf/download/frsrelease/185/754/GWW-5.1.2.tar.gz
> >unpack it into the espresso/ directory, "make gwl"
> 
> >P.
> 
> 
> 
> Mahmoud

-- 
 Paolo Giannozzi, Dept. Chemistry, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

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Re: [Pw_forum] Pw_forum Digest, Vol 92, Issue 16

2015-03-28 Thread Mahmoud Hammouri 
I did what you mention but this is the error I got:

make: *** No rule to make target `@mp_world@', needed by `gww.o'.  Stop.


>> I'm trying to compile GWW, but I'm facing problems. I followed the
>> steps mention at http://www.gwl-code.org but it did not work.

>download the GWW package:
>http://www.qe-forge.org/gf/download/frsrelease/185/754/GWW-5.1.2.tar.gz
>unpack it into the espresso/ directory, "make gwl"

>P.



Mahmoud


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Sent: Tuesday, March 17, 2015 11:00 AM
To: pw_forum@pwscf.org
Subject: Pw_forum Digest, Vol 92, Issue 16

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Today's Topics:

   1. Input file for NaCl molecule in Quantum espresso (Saisudhakar)
   2. Re: occupations=tedrahedra (Paolo Giannozzi)
   3. Re: problem with GWW (Paolo Giannozzi)
   4. Calculation of celldom1and celldom3 of TaB2 (tomy tunde)
   5. error when running Bands.x (Saikat Chakraborty)
   6. Re: error when running Bands.x (Giovanni Cantele)
   7. Re: error when running Bands.x (Saikat Chakraborty)


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Message: 1
Date: Mon, 16 Mar 2015 16:39:54 +0530
From: Saisudhakar 
Subject: [Pw_forum] Input file for NaCl molecule in Quantum espresso
To: pw_forum@pwscf.org
Message-ID:

Content-Type: text/plain; charset="utf-8"

Hi,

I am new to Quantum espresso program. I want to calculate the band
structure calculation for NaCl molecule. Please let me know how to generate
input file for it.


Thanking you
Saisudhakar
BITS-Pilani Hyderabad Campus
India-500078
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Message: 2
Date: Mon, 16 Mar 2015 15:45:25 +0100
From: Paolo Giannozzi 
Subject: Re: [Pw_forum] occupations=tedrahedra
To: PWSCF Forum 
Message-ID: <1426517125.28389.9.ca...@fe12lx.fisica.uniud.it>
Content-Type: text/plain; charset="UTF-8"

On Mon, 2015-03-16 at 11:34 +0100, Ludwig, Stephan wrote:

> I read it is suggested to use the option "occupations=tedrahedra"
> and "nosym=.true."

"occupations=tedrahedra", yes; "nosym=.true." is (sometimes) used
for other purposes. If you don't understand it, don't use it.

> in order to calculate DOS. Do I have to use these options just in the
> nscf-run or also in the scf-rund?

in the nscf run only. You shouldn't perform structural optimization
with tetrahedra.

> And by the way I have difficulties to understand what these options
> mean. All I understand is that tedrahedra inhibits that I miss some
> singularities in DOS. But I do not understand how it works.

see P. E. Bloechl et al, PRB49, 16223 (1994)

Paolo

>
>
> Can anybody help me to improve my comrehension?
>
>
>
> Thanks and regards
>
>
>
> Stephan Ludwig
>
>
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--
 Paolo Giannozzi, Dept. Chemistry,
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222



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Message: 3
Date: Mon, 16 Mar 2015 15:51:10 +0100
From: Paolo Giannozzi 
Subject: Re: [Pw_forum] problem with GWW
To: PWSCF Forum 
Message-ID: <1426517470.28389.12.ca...@fe12lx.fisica.uniud.it>
Content-Type: text/plain; charset="UTF-8"

On Sun, 2015-03-15 at 05:43 +, Mahmoud Hammouri wrote:

> I'm trying to compile GWW, but I'm facing problems. I followed the
> steps mention at http://www.gwl-code.org but it did not work.

download the GWW package:
http://www.qe-forge.org/gf/download/frsrelease/185/754/GWW-5.1.2.tar.gz
unpack it into the espresso/ directory, "make gwl"

P.

> ?
>
>
> Any suggestions please.
>
>
>
>
> Thank you in advance!
>
>
>
> Mahmoud
>
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--
 Paolo Giannozzi, Dept. Chemistry,
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222



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Message: 4
Date: Mon, 16 Mar 2015 23:55:40 -0700
From: tomy tunde 
Subject: [Pw_forum]