[Pw_forum] Problem of the energy of orbital in ld1.x with PDOS
Hello everyone, I recently do a vc-relax calculation of Ru metal of PBE norm-conserving PP. The PP input is like this, which is slightly modified from that in atomic_doc: -- &input title='Ru', zed=44.0, rel=1, config='[Kr] 4d6.0 5s2.0 5p0', iswitch=3, dft='pbe' / &inputp pseudotype=2, file_pseudopw='Ru.pbe-rrkjnc.UPF', author='TM', lloc=0, nlcc=.true., rcore = 0.9, / 3 5P 2 1 0.00 -0.099963 2.40 2.40 0.0 4D 3 2 6.00 0.00 1.90 2.40 0.0 5S 1 0 2.00 0.00 2.30 2.40 0.0 -- If the 5P energy is set to 0.00 ( which means energy of all-electron calculation ), the a axis of result is identical to that when the energy is set to -0.09963 ( the all electron result copied from ld1.x output ). However, in .UPF file, 2 wavefunctions and 3 projectors are generated if the energy is 0.00, all of 4D, 5S and 5P will appear in PDOS ( by projwfc.x ), but only 2 projectors are obtained otherwise and 5P will not appear in further PDOS calculation. I don't know how to make PDOS of all of 4D, 5S and 5P if the energy is not 0.00. Can anyone give some advices ? Thanks. Best regards, Wu F --- F, Wu College of Chemistry and Molecular Engineering Peking University --
[Pw_forum] Problem of the energy of orbital in ld1.x with PDOS
Even though I cannot give you any suggestion to generate a better NCPP for Ru, you can try to convert a fhi NCPP to UPF by upftools/fhi2upf.x. Here: http://www.sas.upenn.edu/rappegroup/htdocs/Research/psp_gga.html#Ru3, you can find both of the fhi file and parameters. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-24 17:45:49,WF wrote: >Hello everyone, > I recently do a vc-relax calculation of Ru metal of PBE >norm-conserving PP. > >The PP input is like this, which is slightly modified from that in >atomic_doc: >-- >&input > title='Ru', > zed=44.0, > rel=1, > config='[Kr] 4d6.0 5s2.0 5p0', > iswitch=3, > dft='pbe' > / > &inputp > pseudotype=2, > file_pseudopw='Ru.pbe-rrkjnc.UPF', > author='TM', > lloc=0, > nlcc=.true., > rcore = 0.9, > / >3 >5P 2 1 0.00 -0.099963 2.40 2.40 0.0 >4D 3 2 6.00 0.00 1.90 2.40 0.0 >5S 1 0 2.00 0.00 2.30 2.40 0.0 >-- > >If the 5P energy is set to 0.00 ( which means energy of all-electron >calculation ), the a axis of result is identical to that when the energy is >set to -0.09963 ( the all electron result copied from ld1.x output ). >However, in .UPF file, 2 wavefunctions and 3 projectors are generated if the >energy is 0.00, all of 4D, 5S and 5P will appear in PDOS ( by projwfc.x ), >but only 2 projectors are obtained otherwise and 5P will not appear in >further PDOS calculation. I don't know how to make PDOS of all of 4D, 5S and >5P if the energy is not 0.00. Can anyone give some advices ? Thanks. > >Best regards, > >Wu F > >--- >F, Wu >College of Chemistry and Molecular Engineering >Peking University >-- > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110924/75069ebf/attachment.htm
[Pw_forum] charge density map
I think that this kind of questions should be better addressed to (and answered by) a local supervisor ... SB On Sep 22, 2011, at 10:54 PM, Tram Bui wrote: > Dear Everyone, > I have done my charge density calculation and the contour maps for my > bulk SiC. I also see the scale based on the thermometer around each atom (Si, > C). But my questions is what should I focus on in order to help me understand > the charge density map ? what information can I get out of the charge density > contour maps? > > Regards, > > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110924/fd15eb71/attachment.htm
[Pw_forum] a request
I am pretty sure that posting the paper you request in this mailing list would result in a violation of some copyright law. If anybody ever wants to reply to this post, please do it in private. Thanks - SB On Sep 23, 2011, at 9:39 PM, Mehrnoosh Hazrati wrote: > Hi dear users, > > I need a paper but i don't have access to that. I'll be thankful, if some one > sent it to me ! > > Acta Cryst. (1952). 5, 356-361 LINK : [ doi:10.1107/S0365110X52001064 ] > > An X-ray study of boron nitride > > R. S. Pease > > > Thank you :) > > -- > """""""""""""""""""""""""""""""""""""""""""""""""""""""""""" > *** Mehrnoosh Kh. Hazrati *** > *** Master Student of Computational Physical Chemistry,KNTU,Tehran *** > *** Phone : +989123436300 *** > *** Mail : mehrnooshhazrati at gmail.com *** > """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110924/1c04523a/attachment-0001.htm
[Pw_forum] band structure calculation
Dear Mike Thank you very much for all the information. Tram On Thu, Sep 22, 2011 at 10:39 PM, mike at. wrote: > Bui, > Have you taken a look at at example01, example13 and example22 in your > espresso$VER/examples directory? also, > Look at Thursday, 22 July in this page: > http://users.aims.ac.za/~sandro/ > > > On Fri, Sep 23, 2011 at 2:09 AM, Tram Bui wrote: > >> Dear Everyone, >> I have run DOS calculation on my bulk SiC and I also wonder how to do >> the band structure and plot the band structure. Would you give me some >> information or some examples regarding generating the band structure? >> >> Thank you very much, >> >> Tram Bui >> >> M.S. Materials Science & Engineering >> trambui at u.boisestate.edu >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > M. O. ATAMBO > mikeat4999 at gmail.com > M Phil. student, computational material science group > Chepkoilel university college, Department of Physics, > Eldoret, Kenya, > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110924/9138dad3/attachment.htm
