[Pw_forum] compiling failer

On Wed, 19 Mar 2008, ?? wrote: CYC> Dear pwscfer users: dear cheng, CYC>The system I used is suse 10 sp1 for IA64, and the fortran compiler CYC> is ifort (IFORT) 9.1 20060323. CYC> The step of configuer of the system is successful. The content of the [...] CYC> However, when I try

[Pw_forum] make error when installing espresso-3.2.3 in linux machine

_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > -- > Hai-Ping Lan > Department of Electronics , > Peking University , Bejing, 100871 > lanhaiping at gmail.com, hplan at pku.edu.cn > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Xu Yuehua physics Department of Nanjing university China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080318/8488a3e2/attachment.htm

[Pw_forum] En: i/o erro in davcio

Ok. Thank you, Axel. ?lvaro --- Axel Kohlmeyer escreveu: > > From: ?lvaro Alves > > To: pw_forum-bounces at pwscf.org > > Date: Tue, 18 Mar 2008 17:18:26 -0300 (ART) > > Subject: i/o erro in davcio > > What does this mean? > > it means that you didn't read the troubleshooting > page

[Pw_forum] make error when installing espresso-3.2.3 in linux machine

ehua physics Department of Nanjing university China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080318/514e892b/attachment.htm

[Pw_forum] where to find the difference bwtween new pre-release 4.0CVS version and older

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[Pw_forum] make error when installing espresso-3.2.3 in linux machine

__ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Xu Yuehua physics Department of Nanjing university China -- next part -- An HTML attachment was scrubbed... URL: http://www.democrit

[Pw_forum] En: i/o erro in davcio

davcio Date: Tue, 18 Mar 2008 17:18:26 -0300 (ART) Size: 610 Url: http://www.democritos.it/pipermail/pw_forum/attachments/20080318/4bb7d2f4/attachment.eml

[Pw_forum] En: i/o erro in davcio

> From: ?lvaro Alves > To: pw_forum-bounces at pwscf.org > Date: Tue, 18 Mar 2008 17:18:26 -0300 (ART) > Subject: i/o erro in davcio > What does this mean? it means that you didn't read the troubleshooting page of the manual or on the quantum-espresso webpage or checked the mailing list archive.

[Pw_forum] electron-phonon calculation

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[Pw_forum] make error when installing espresso-3.2.3 in linux machine

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[Pw_forum] where to find the difference bwtween new pre-release 4.0CVS version and older

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[Pw_forum] pw.x stops with "Starting wfc are atomic"

On Tue, 18 Mar 2008, zhs064 wrote: dear zhe song, ZS> Dear Pwscf users: ZS> ZS> I'm using the PWSCF v.3.2.3 to perform geometry optimization. ZS> When I set the value of "ecutwfc" larger than 45.5 Ry (including 45.5), ZS> the pw.x will ZS> stop with "Starting wfc are atomic", I tried to w

[Pw_forum] where to find the difference bwtween new pre-release 4.0CVS version and older

xu yuehua wrote: > mainly i am trying to computing ramman intensity.if 4.0 cvs has > improvement in this section, of course i will try the new one . the are no major improvements in the field of Raman intensities P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] make error when installing espresso-3.2.3 in linux machine

n/listinfo/pw_forum > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080318/2db7887d/attachment.htm

[Pw_forum] pw.x stops with "Starting wfc are atomic"

Dear Pwscf users: I'm using the PWSCF v.3.2.3 to perform geometry optimization. When I set the value of "ecutwfc" larger than 45.5 Ry (including 45.5), the pw.x will stop with "Starting wfc are atomic", I tried to wait for at least about 5 or 6 hours and it still stopped there. When I set "ec

[Pw_forum] make error when installing espresso-3.2.3 in linux machine

On Mar, Marzo 18, 2008 10:42, Paolo Giannozzi wrote: > not sure this is the good solution, since mpif90 seems to have pgi You are right, I mismatched them. -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) +39 040 3787 511 http://people.sissa.it/~paulatto/ --

[Pw_forum] make error when installing espresso-3.2.3 in linux machine

Lorenzo Paulatto wrote: > Just rerun the configure script setting the F90 environment variable: > F90=ifort ./configure > remember to "make clean" before. not sure this is the good solution, since mpif90 seems to have pgi as underlying compiler. The following should work: F90=pgf90 ./configure

[Pw_forum] make error when installing espresso-3.2.3 in linux machine

On Mar, Marzo 18, 2008 10:21, xu yuehua wrote: > thank you > .but i still do not know how to deal with the problem. > i have so little knowledge about the compiler . Just rerun the configure script setting the F90 environment variable: F90=ifort ./configure remember to "make clean" before. g

[Pw_forum] zero energy reference

Ramiro Cardona wrote: > ?The energy away from the niquel surface should be zero? "the energy" ? maybe "the potential"? no. > ?What's the zero energy reference? the "zero energy reference" is arbitrary. See for instance http://www.democritos.it/pipermail/pw_forum/2004-December/001732.html This m

[Pw_forum] where to find the difference bwtween new pre-release 4.0CVS version and older

xu yuehua wrote > i will determine to use the older one or 4.0 cvs if i konw the > difference between the older 3.2 and cvs the differences between the 3.2 and 4.0 versions will be announced in due time (basically: better scalability on many processors, PAW implementation). The cvs snapshot

[Pw_forum] electron-phonon calculation

Chao wrote: > I am using espresso4.0cvs2 to calculate electron phonon interaction. > When I calculate coefficient of electron phonon, the programme stopped > and listed the following informations. > > %%% > from lint : error # 1 > cannot locate k point xk >

[Pw_forum] make error when installing espresso-3.2.3 in linux machine

Presently, configure looks first for a fortran compiler, then for a mpif90 script. Configure assumes that the latter uses the former. If not, the fortran flags chosen for the mpif90 scripts will not be the correct ones. In your case you have ifort as (serial) compiler but your mpif90 script uses pg

[Pw_forum] Mass of the atomic for relax

?lvaro Alves wrote: > Hi. The input file is in annex. The version is 3.2. ...and there are 121 atoms according to the vale of 'nat', 120 in the list, so the code reads and misinterprets the K_POINTS card and the following ome. Didn't you notice this in your output? Warning: card 2 1 1 1 1 1

[Pw_forum] Calculation on zeolite

an Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080318/cdc9d1f1/attachment.htm

[Pw_forum] I wnat to ask how to use the code" projectwfc.x" output to calculation magnetic moment ?

Dear all PWscf user, here is My DOS calculation "pdos.out" ouput file.My scf calculation show the total magnetization =12.01 Bohr mag/cell absolute magnetization=13.33 Bohr mag/cell (1) What is the difference between "total magnetization" and "absolute magnetiz

[Pw_forum] I wnat to ask why the DOS calculation of conduction part disappeared ?

Dear all PWscf user, I had calculated DOS calculation and compared my result with the paper . My result is good match with the paper DOS calculation ,but My DOS result had no conduction part ( higher energy part ). I wnat to ask why the DOS calculation of conduction part disappeared ?

[Pw_forum] I want to ask how to construct anti-ferromagnetic structure ?

Dear all PWscf user, I want to ask how to construct anti-ferromagnetic structure ? For example , I have a chain-like magnetic material Ca3Co2O6,Here is my non-magnetic DOS calculation , how to change my setting to anti-ferromagnetic DOS calculation ? Thanks a lot

[Pw_forum] I want to