[Pw_forum] QE and mpich2, Linux
Hi Paolo thanks for your response. What do you mean exactly by "run interactively"? at first I tried running from the command line with mpi commands and then we moved to putting the info inside the PARA_PREFIX and PARA_PREFIX inside the actual script called "check-pw.x.j". to run this i have been doing "./check_pw.x.j" ,which is running interactively but only prints "Checking atom..." then sits there for long time, the machines working at 100% without doing anything. I tried to add "-inp file" to PARA_PREFIX I just get "unrecognized argument inp" then fail, when I add it to PARA_POSTFIX I don't get error but get the same results as previously with the hung output. (I have not required input file before? just trying to get a test working with the least amount of complexity possible). PARA_PREFIX="mpiexec -n 60 -f /home/user/mpiMachinefile.txt -wdir /usr/local/espresso-4.2.1/tests" PARA_POSTFIX="./check-pw.x.j -inp file" regards, Nick > -Original Message- > From: giannozz at democritos.it > Sent: Fri, 10 Dec 2010 08:20:45 +0100 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] QE and mpich2, Linux > > Run interactively and look what happens. If nothing > happens, use option "-inp file" to read from file "file". > --- > Paolo Giannozzi, Dept of Chemistry, Univ. Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum FREE 3D EARTH SCREENSAVER - Watch the Earth right on your desktop! Check it out at http://www.inbox.com/earth
[Pw_forum] Problem in Finding x.kpath file in pwtools
I always use "xcrysden" to generate high symmetry k-point and then use this "bk.exe" (I have upload file)to generate all k-point which is along high symmetry.I never use pwtool,butI guess it may be the "kpoint.x". -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101213/8cd8828d/attachment.htm
[Pw_forum] kpoints along sym directions in k-lattice of hexagonal, valence and core charge density in atomic code ?
Dear all QE users, i have 2 questions? 1) what are the k points along symmetry directions ( gamma-M-K-gamma-A-L-H-A, M-L, K-H ) of reciprocal lattice of hexagonal unit cell ? is there any tool to do so? kpoint.x doesn't produce kpoints along symmetry directions. 2) how to output the valence and core charge density in PP generation using atomic code? what does " ld1.pwe" file contain? hope that i haven't asked too many q's. with regards, Sonu Kumar Phd Student Physics Department Indian Institute of Technology Delhi-110016, India web:-http://www.iitd.ac.in/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101213/5204895f/attachment.htm
[Pw_forum] Bilayer graphene subject to an electric field
Dear all, I am trying to get the band structure of bilayer graphene under the effect of an external electric field. I have done the scf calculations without the inclusion of an electric field , then again did teh scf calculation with an electric field included in the z-direction (of value 0.1 Ry). However the convergence is not achieved and it stopped after 100 iterations giving the following message: total cpu time spent up to now is 83435.11 secs total energy = -52.83248336 Ry Harris-Foulkes estimate = -45.80937450 Ry estimated scf accuracy< 0.00524127 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping You will find below the inout file for the scf calculation when an electric field is applied: prefix='bielgraphene', calculation='scf', restart_mode='from_scratch', lelfield = .true., nberrycyc= 1, pseudo_dir = '/espresso-4.2/pseudo/', outdir='/tmp/results_MOUJAES/' / ibrav= 4, celldm(1) =4.608737, celldm(3)=5.330410, nat=4, ntyp= 1, ecutwfc = 60.D0,occupations='smearing',smearing='methfessel-paxton', degauss=0.01 / conv_thr=1.D-5, mixing_mode='local-TF' mixing_beta=0.1D0 efield_cart(1) = 0.000, efield_cart(2) = 0.000, efield_cart(3) = 0.10, / ATOMIC_SPECIES C 12.0107 C.pz-rrkjus.UPF ATOMIC_POSITIONS crystal C 0.00 0.00 0.00 C 0.00 0.00 0.257692 C 0.33 -0.3 0.00 C -0.33 0.3 0.257692 K_POINTS automatic 25 25 1 0 0 0 Thanks Elie Moujaes University of Nottingham NG7 2RD UK -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101213/4850afb4/attachment.htm
[Pw_forum] Problem in Finding x.kpath file in pwtools
I think that kpoints.x in pwtools does a different thing. It generates a regular b1 x n2 x n3 grid of k-points (reduced by the symmetry of the Bravais lattice) which can be used to sample the BZ. It is not meant to generate a path in k-space (i.e. a sequence of points that can be used to plot a band structure). HTH GS Il giorno 13/dic/2010, alle ore 12.24, ha scritto: > I always use "xcrysden" to generate high symmetry k-point and then use this > "bk.exe" (I have upload file)to generate all k-point which is along high > symmetry.I never use pwtool,butI guess it may be the "kpoint.x". > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101213/dfc9dba1/attachment.htm
[Pw_forum] Problem in Finding x.kpath file in pwtools
Hello, Iam Priyanka, recently started using pwscf version(QuantumEspesso-4.0.1) I would like to generate the list of k-points by using utility program X.KPATH in PWTOOLS. (Mentioned in http://www.tcd.ie/Physics/People/Claude.Ederer/teaching/PG5009/exercise3.pdf) But I couldn't find any of such file in pwtools.Can you please suggest where can I find that file or the process to generate list of K-points of high symmetry lines. Regards, Priyanka
[Pw_forum] Problem in Finding x.kpath file in pwtools
?The exe fileis : ?kpoints.x regards > Hello, > > Iam Priyanka, recently started using pwscf > version(QuantumEspesso-4.0.1) > I would like to generate the list of k-points by using utility program > X.KPATH in PWTOOLS. > (Mentioned in > http://www.tcd.ie/Physics/People/Claude.Ederer/teaching/PG5009/exercise3.pdf) > > But I couldn't find any of such file in pwtools.Can you > please suggest where can I find that > file or the process to generate list of K-points of high symmetry lines. > > > Regards, > Priyanka > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > > -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101213/e191197a/attachment.htm
[Pw_forum] Problem in Finding x.kpath file in pwtools
On Dec 13, 2010, at 7:42 , priyanka goud wrote: > I would like to generate the list of k-points by using utility program > X.KPATH in PWTOOLS. it is not part of the "official" QE distribution P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
