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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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)
--
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&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
--
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&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
--
Message: 4
Date: Mon, 16 Mar 2015 23:55:40 -0700
From: tomy tunde
Subject: [Pw_forum] Calculation of celldom1and celldom3 of TaB2
To: "pw_forum@pwscf.org"
Message-ID:
<1426575340.71089.yahoomailandroidmob...@web125106.mail.ne1.yahoo.com>
Content-Type: text/plain; charset="us-ascii"
Sir,
I calculated c