[Pw_forum] Pw_forum Digest, Vol 92, Issue 16
Mahmoud Hammouri
mhm at nmsu.edu
Sat Mar 28 19:29:34 CET 2015
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 <sai.strings at gmail.com>
Subject: [Pw_forum] Input file for NaCl molecule in Quantum espresso
To: pw_forum at pwscf.org
Message-ID:
<CAHLh81Fb2Qn6wXw-eOEK8e9egoK1fxU6r+LKk=sXC1Orxzm-0Q at mail.gmail.com>
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 <paolo.giannozzi at uniud.it>
Subject: Re: [Pw_forum] occupations=tedrahedra
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <1426517125.28389.9.camel at 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
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 <paolo.giannozzi at uniud.it>
Subject: Re: [Pw_forum] problem with GWW
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <1426517470.28389.12.camel at fe12lx.fisica.uniud.it>
Content-Type: text/plain; charset="UTF-8"
On Sun, 2015-03-15 at 05:43 +0000, 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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
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 <rskadeniji at yahoo.com>
Subject: [Pw_forum] Calculation of celldom1and celldom3 of TaB2
To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
Message-ID:
<1426575340.71089.YahooMailAndroidMobile at web125106.mail.ne1.yahoo.com>
Content-Type: text/plain; charset="us-ascii"
Sir,
I calculated celldom1 and celldom3 of TaB2 this does not converge please sir I need your assistance sir
Thanks
Adeniji Rasaki
Funaab Abeokuta
Sent from Yahoo Mail on Android
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Message: 5
Date: Tue, 17 Mar 2015 15:03:30 +0530
From: Saikat Chakraborty <saikatjuetce29 at gmail.com>
Subject: [Pw_forum] error when running Bands.x
To: pw_forum at pwscf.org
Cc: Sandip De <1sandipde at gmail.com>
Message-ID:
<CAKhKEs0kFtOXHzLQ=rwYbowT5gd1fRw+xS+dWKn8gwvtwyaDDQ at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Hello,
I am trying to plot bandstructure of Silicon in espresso-5.1.1
The scf run and the band run worked fine with pw.x
But when I am trying to run bands.x with the input file bands.in it is
always showing the following error message----->
Program BANDS v.5.1.1 starts on 17Mar2015 at 14:50:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Serial version
*** namelist &inputpp no longer valid: please use &bands instead
Error in routine bands (1):
reading bands namelist
stopping ...
STOP 1
I am using the input file bands.in------->
&bands
prefix='silicon',
pseudo_dir ="./",
outdir="./tmp/" ,
calculation='bands' ,
/
Any idea why I am getting this error?
Thanks and regards,
Saikat
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Message: 6
Date: Tue, 17 Mar 2015 11:39:10 +0100
From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
Subject: Re: [Pw_forum] error when running Bands.x
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <F1C71AE9-B475-4B7D-91BD-E42E6A653341 at spin.cnr.it>
Content-Type: text/plain; charset="us-ascii"
the variable calculation is for a pw.x calculation, not for bands.x, so the latter complains about an
unexpected variable. Remove it from the &bands namelist and it should work.
Giovanni
> On 17 Mar 2015, at 10:33, Saikat Chakraborty <saikatjuetce29 at gmail.com> wrote:
>
> Hello,
>
> I am trying to plot bandstructure of Silicon in espresso-5.1.1
> The scf run and the band run worked fine with pw.x
> But when I am trying to run bands.x with the input file bands.in <http://bands.in/> it is always showing the following error message----->
>
> Program BANDS v.5.1.1 starts on 17Mar2015 at 14:50:48
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please cite
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> URL http://www.quantum-espresso.org <http://www.quantum-espresso.org/>",
> in publications or presentations arising from this work. More details at
> http://www.quantum-espresso.org/quote <http://www.quantum-espresso.org/quote>
>
> Serial version
> *** namelist &inputpp no longer valid: please use &bands instead
> Error in routine bands (1):
> reading bands namelist
>
> stopping ...
> STOP 1
>
>
> I am using the input file bands.in------->
>
> &bands
> prefix='silicon',
> pseudo_dir ="./",
> outdir="./tmp/" ,
> calculation='bands' ,
> /
>
> Any idea why I am getting this error?
>
> Thanks and regards,
> Saikat
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele
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Message: 7
Date: Tue, 17 Mar 2015 16:27:27 +0530
From: Saikat Chakraborty <saikatjuetce29 at gmail.com>
Subject: Re: [Pw_forum] error when running Bands.x
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<CAKhKEs39vfuMs6xCt8B1Z=uWBv4G9gOw4+7HsHm7a8m-0uCwNA at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Thank you. I removed it. That error is gone.
But another error is coming ------->
Error in routine pw_readfile (1):
error opening xml data file
what to do for this?
On Tue, Mar 17, 2015 at 4:09 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:
> the variable calculation is for a pw.x calculation, not for bands.x, so
> the latter complains about an
> unexpected variable. Remove it from the &bands namelist and it should work.
>
> Giovanni
>
>
> On 17 Mar 2015, at 10:33, Saikat Chakraborty <saikatjuetce29 at gmail.com>
> wrote:
>
> Hello,
>
> I am trying to plot bandstructure of Silicon in espresso-5.1.1
> The scf run and the band run worked fine with pw.x
> But when I am trying to run bands.x with the input file bands.in it is
> always showing the following error message----->
>
> Program BANDS v.5.1.1 starts on 17Mar2015 at 14:50:48
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please cite
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> URL http://www.quantum-espresso.org",
> in publications or presentations arising from this work. More details
> at
> http://www.quantum-espresso.org/quote
>
> Serial version
> *** namelist &inputpp no longer valid: please use &bands instead
> Error in routine bands (1):
> reading bands namelist
>
> stopping ...
> STOP 1
>
>
> I am using the input file bands.in------->
>
> &bands
> prefix='silicon',
> pseudo_dir ="./",
> outdir="./tmp/" ,
> calculation='bands' ,
> /
>
> Any idea why I am getting this error?
>
> Thanks and regards,
> Saikat
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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