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 ________________________________________ From: [email protected] <[email protected]> on behalf of [email protected] <[email protected]> Sent: Tuesday, March 17, 2015 11:00 AM To: [email protected] Subject: Pw_forum Digest, Vol 92, Issue 16 Send Pw_forum mailing list submissions to [email protected] To subscribe or unsubscribe via the World Wide Web, visit http://pwscf.org/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to [email protected] You can reach the person managing the list at [email protected] When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." 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 <[email protected]> Subject: [Pw_forum] Input file for NaCl molecule in Quantum espresso To: [email protected] Message-ID: <CAHLh81Fb2Qn6wXw-eOEK8e9egoK1fxU6r+LKk=sxc1orxzm...@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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150316/b49853e8/attachment-0001.html ------------------------------ Message: 2 Date: Mon, 16 Mar 2015 15:45:25 +0100 From: Paolo Giannozzi <[email protected]> Subject: Re: [Pw_forum] occupations=tedrahedra To: PWSCF Forum <[email protected]> Message-ID: <[email protected]> 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 > [email protected] > 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 <[email protected]> Subject: Re: [Pw_forum] problem with GWW To: PWSCF Forum <[email protected]> Message-ID: <[email protected]> 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 > [email protected] > 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 <[email protected]> Subject: [Pw_forum] Calculation of celldom1and celldom3 of TaB2 To: "[email protected]" <[email protected]> Message-ID: <1426575340.71089.yahoomailandroidmob...@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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150316/d81af87a/attachment-0001.html ------------------------------ Message: 5 Date: Tue, 17 Mar 2015 15:03:30 +0530 From: Saikat Chakraborty <[email protected]> Subject: [Pw_forum] error when running Bands.x To: [email protected] Cc: Sandip De <[email protected]> Message-ID: <CAKhKEs0kFtOXHzLQ=rwybowt5gd1frw+xs+dwkn8gwvtwya...@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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150317/df116fc3/attachment-0001.html ------------------------------ Message: 6 Date: Tue, 17 Mar 2015 11:39:10 +0100 From: Giovanni Cantele <[email protected]> Subject: Re: [Pw_forum] error when running Bands.x To: PWSCF Forum <[email protected]> Message-ID: <[email protected]> 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 <[email protected]> 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 > [email protected] > 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: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150317/c16b1851/attachment-0001.html ------------------------------ Message: 7 Date: Tue, 17 Mar 2015 16:27:27 +0530 From: Saikat Chakraborty <[email protected]> Subject: Re: [Pw_forum] error when running Bands.x To: PWSCF Forum <[email protected]> Message-ID: <CAKhKEs39vfuMs6xCt8B1Z=uwbv4g9gow4+7hshm7a8m-0uc...@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 < [email protected]> 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 <[email protected]> > 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 > [email protected] > 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: [email protected] > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20150317/bf46d612/attachment-0001.html ------------------------------ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 92, Issue 16 **************************************** _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
