[Pw_forum] gap width in dos and band
thank you for reply. I used ''fixed'' for occupation, and the problem solved. On Sun, May 12, 2013 at 5:53 PM, xirainbow wrote: > Dear shiva mokhavat: > Make sure that both "the top of valenc band" and " the bottom of > conducting band" locate on your band path. > > On Sun, May 12, 2013 at 5:58 PM, shiva mokhavat gmail.com>wrote: > >> dear users >> I am working on GaP compound.I found that experimental studies show 2.35 >> ev width for it's band gap. when I run bands.x the gap widht is 2.20 ev, >> but when I run dos.x the gap width is 1.45 ev.I used tetrahedra for nscf in >> dos, but use smearig for band. I attached my input files. I use espresso 4.3 >> could anyone help me in this? >> thanks >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > > Hui Wang > School of physics, Fudan University, Shanghai, China > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130512/0b38b2b6/attachment.html
[Pw_forum] Correct patches for Quantum Espresso v5.0.2
I had downloaded and installed QE-5.0.2 from http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse_package_id=18 and then applied the patch "missing.diff" will it be ok or do I have to apply any other patches?? Surender IIT Bombay, India > On Wed, 2013-05-08 at 17:24 +0200, Thomas Gruber wrote: > >> from 2013-02-01 > > this is the date of the release. Unfortunately qe-forge doesn't > seem to keep track of the date of the individual files in a release > >> To patch "missing.diff" after "espresso-5.0.2-5.0.3.diff" is useless > > it is > >> and to patch only "missing.diff" will give the correct results? > > if you have already applied the old patch, "missing.diff" will supply > the missing patches > > P. > -- > Paolo Giannozzi, Dept. 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://pwscf.org/mailman/listinfo/pw_forum >
[Pw_forum] gap width in dos and band
Dear shiva mokhavat: Make sure that both "the top of valenc band" and " the bottom of conducting band" locate on your band path. On Sun, May 12, 2013 at 5:58 PM, shiva mokhavat wrote: > dear users > I am working on GaP compound.I found that experimental studies show 2.35 > ev width for it's band gap. when I run bands.x the gap widht is 2.20 ev, > but when I run dos.x the gap width is 1.45 ev.I used tetrahedra for nscf in > dos, but use smearig for band. I attached my input files. I use espresso 4.3 > could anyone help me in this? > thanks > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Hui Wang School of physics, Fudan University, Shanghai, China -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130512/8a85be2a/attachment.html
[Pw_forum] Correct patches for Quantum Espresso v5.0.2
On Sun, 2013-05-12 at 22:15 +0530, Surender wrote: > I had downloaded and installed QE-5.0.2 from > > http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse_package_id=18 > > and then applied the patch "missing.diff" you should have downloaded and applied the patches that are available on qe-forge instead P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] gap width in dos and band
dear users I am working on GaP compound.I found that experimental studies show 2.35 ev width for it's band gap. when I run bands.x the gap widht is 2.20 ev, but when I run dos.x the gap width is 1.45 ev.I used tetrahedra for nscf in dos, but use smearig for band. I attached my input files. I use espresso 4.3 could anyone help me in this? thanks -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130512/ba55b811/attachment.html -- next part -- A non-text attachment was scrubbed... Name: New folder.rar Type: application/rar Size: 2524 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130512/ba55b811/attachment.bin
[Pw_forum] (no subject)
dear users I am working on GaP compound.I found that experimental studies show 2.35 ev width for it's band gap. when I run bands.x the gap widht is 2.20 ev, but when I run dos.x the gap width is 1.45 ev.I used tetrahedra for nscf in dos, but use smearig for band. I attached my input files. I use espresso 4.3 could anyone help me in this? thanks -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130512/92a88148/attachment.html -- next part -- A non-text attachment was scrubbed... Name: New folder.rar Type: application/rar Size: 2524 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130512/92a88148/attachment.bin
[Pw_forum] Call for Proposals for DECI-11 (Tier-1)
The DECI-11 call is managed by the PRACE-3IP project, which receives EC funding (RI-312763) and enhances the implementation of the HPC Research Infrastructure PRACE. PRACE-3IP is responsible for the Tier-1 access through the DECI calls. Opening date: 8th May 2013, 12:00 CEST Closing date: 10th June 2013, 12:00 CEST Allocation start date: 1st Nov, 2013 Allocation period: 1 year for Project Access Type of access: DECI (Tier-1) Tier-1 machines available: IBM Blue Gene/Q, Cray XE/XC, and a range of large clusters including GPU resources made available from Cyprus, Finland, Germany, Hungary, Ireland, Italy, Norway, Poland, Serbia, Spain, Switzerland, The Czech Republic, The Netherlands, Turkey and United Kingdom. More information here: http://prace-ri.eu/DECI-11-Call ( Since the availability of lot of potential GPU resources I will suggest who really wants to apply to a DECI and wants to specify QE-GPU as application to first assess properly what the code does now, what is planned in the next 6~12 months and what are the current limitations. I can help in this process properly. ) -- Mr. Filippo SPIGA, M.Sc. http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130512/92c89faa/attachment.html
[Pw_forum] (no subject)
Dear Mokhavat, The band gap from DFT is a non reliable quantity. This is why people uses GW approach: to have a better band gap value. In other words, don't trust DFT gap. In your specific case I'm not sure how to answer since I have never used the bands.x before. Em 12/05/2013 06:54, "shiva mokhavat" escreveu: > > dear users > I am working on GaP compound.I found that experimental studies show 2.35 ev width for it's band gap. when I run bands.x the gap widht is 2.20 ev, but when I run dos.x the gap width is 1.45 ev.I used tetrahedra for nscf in dos, but use smearig for band. I attached my input files. I use espresso 4.3 > could anyone help me in this? > thanks > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130512/731436e6/attachment.html
[Pw_forum] qustion
Dear Lorenzo, if you are trying to install QE-GPU on a mac (macbook? macbook pro? mac desktop?) I have no idea if it will work or not. Up to now, I have tested the code on linux environments. I should suggest you to focus first to the standard Quantum ESPRESSO package (so CPU only) and when you will be familiar with the code then switching to the QE-GPU. Speaking about your specific problem, I am not familiar with Open MPI running in a mac environment. From my perspective, the mac is simple a portable terminal that I use to access a Linux machine remotely using SSH. I found this link on google: https://sites.google.com/site/dwhipp/tutorials/installing-open-mpi-on-mac-os-x Hope this help, Filippo On May 11, 2013, at 4:29 PM, Lorenzo Don? wrote: >> Da: Lorenzo Don? >> Data: 11 maggio 2013 17.22.35 GMT+02.00 >> A: pw_forum at pwscf.org >> Oggetto: qustion >> >> Good morning I am a youg student in chemistry and I really like quantum >> chemistry but I'am also not so able to use a Mac terminal I tryed to install >> espresso-5.0-GPU i opened my terminal i changed my directory to espresso >> directory i put ./configure a lots of outputs and at the end configure: >> success and after I put make all and the output was : >> Unfortunately, this installation of Open MPI was not compiled with >> Fortran 90 support. As such, the mpif90 compiler is non-functional >> make[2]: *** [iotk_base.o] Error 1 >> make[1]: *** [libiotk] Error 2 >> make: *** [libiotk] Error 2 >> can you help me to install quantum espresso on mac please. >> Excuse me if i bother you. >> Thanks dealy Lorenzo Don?. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Mr. Filippo SPIGA, M.Sc. http://filippospiga.me ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130512/481f5287/attachment.html
[Pw_forum] Regarding symmetry
Dear Dr. P. Giannozzi, Thank you for your reply. I understood my problem. I had set a wrong keyword for the target pressure. Bests, M.Abbasnejad On Sat, May 11, 2013 at 9:57 PM, Paolo Giannozzi wrote: > On Sat, 2013-05-11 at 11:34 +0430, mohaddeseh abbasnejad wrote: > > > I provided my structure with the space group P-62m , recognizing 12 > > symmetry. However, the symmetry changed to 4 during the variable cell > > relaxation. > > this should not happen: the structural optimization conserves > the symmetry, unless there is some numerical noise, or unless > there is some symmetry-breaking constraint (e.g. fix the position > of some atoms) > > > One more question: I tried to use the "press_conv_thr" keyword during > > the variable cell relaxation to keep the pressure on my structure in > > 160 GPa. However, it did not apply. > > what do you mean by "it did not apply"? the target pressure is not set > by that variable. > > P. > > -- > Paolo Giannozzi, Dept. 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://pwscf.org/mailman/listinfo/pw_forum > -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +98 917 731 7514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir ----- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130512/3b6530bb/attachment.html
