dear Ashutosh Kumar, the LO-TO splitting comes from macroscopic electric fields that build up in the cell of polar materials. however you are using occupations='smearing' which is appropriate for metals where no electric field can be calculated. remove the occupation='smearing' bit so that the code knows you are woking with an insulator.
stefano Ashutosh Kumar wrote: > Sorry, I forgot to write the error I was getting. With InP, it says > task # 0 > from phq_readin : error # 1 > no elec. field with metals > > with q=0. I tried the example02 for Si and C, and it worked fine, but in InP, > it keeps on saying above. > > Extremely sorry for writing again the symmetry problem in Ge. I searched the > forum about germanium and read many of those results, but could not find > anything, so I wrote the problem here. > > > Ashutosh Kumar > Grad Student > The Ohio State University > > ________________________________________ > From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf > of pw_forum-request at pwscf.org [pw_forum-request at pwscf.org] > Sent: Wednesday, March 31, 2010 2:28 PM > To: pw_forum at pwscf.org > Subject: Pw_forum Digest, Vol 33, Issue 83 > > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Symmetry problem in Ge and phonon calculation problem in InP > (Ashutosh Kumar) > 2. Re: (no subject) (Gabriele Sclauzero) > 3. about xcrysden (Shaptrishi Sharma) > 4. Re: phonon dispersion for graphene (Elie Moujaes) > 5. Re: phonon dispersion for graphene (Paolo Giannozzi) > 6. Re: Symmetry problem in Ge and phonon calculation problem in > InP (Paolo Giannozzi) > 7. Re: problems with Ta2O5 compound (Paolo Giannozzi) > 8. Re: hi (Paolo Giannozzi) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 31 Mar 2010 15:49:02 +0000 > From: Ashutosh Kumar <kumar.198 at buckeyemail.osu.edu> > Subject: [Pw_forum] Symmetry problem in Ge and phonon calculation > problem in InP > To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> > Message-ID: > <6D7E0C0F56302745BD0EC910BF4FF30813FB0201 at > BL2PRD0103MB037.prod.exchangelabs.com> > > Content-Type: text/plain; charset="iso-8859-1" > > Dear pwscf users > > I've been trying to do phonon calculations, for elemental and compound > semiconductors(Si, Ge, InP and SiC). Si and Ge both have exactly the same > structure and space group, so symmetry operations are also same. Below is the > self consistent input file, i'm using. In case of Si and Ge, the scf.out file > works with all the 48 symmetry operations but in case of Ge it rejects all > the inversion symmetry opertors. Also, for further calculations i'm using > exactly the procedure given in example07 directory. > > Also, for InP, I used the same procedure, but i'm missing the splitting of > phonon spectra at higher frequency, as reported in publications. After going > through the forums, I got to know that I should use zasr=.true. and > epsil=.true. for calculations in InP, since it is a polar semiconductor. I > tried this and the phonon calculation job keeps on crashing. I don't > understand what should I do to solve this problem? > > > &control > calculation='scf' > restart_mode='from_scratch', > prefix='ge', > pseudo_dir = '/nfs/18/osu5465/espresso/espresso-3.2/pseudo/', > outdir='/nfs/18/osu5465/espresso/tmp/' > / > &system > ibrav= 2, celldm(1) =10.691, nat=2 , ntyp= 1, > ecutwfc =25.0, > occupations='smearing', smearing='methfessel-paxton', degauss=0.05, > / > &electrons > conv_thr = 1.0d-8 > mixing_beta = 0.7 > / > ATOMIC_SPECIES > Ge 72.61 Ge.pz-bhs.UPF > ATOMIC_POSITIONS {crystal} > Ge 0.250000 0.250000 0.25000000 > Ge 0.000000 0.000000 0.00000000 > K_POINTS {automatic} > 8 8 8 0 0 0 > > -- > Ashutosh Kumar > Grad Student > The Ohio State University > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20100331/67910328/attachment-0001.htm > > ------------------------------ > > Message: 2 > Date: Wed, 31 Mar 2010 17:59:08 +0200 > From: Gabriele Sclauzero <sclauzer at sissa.it> > Subject: Re: [Pw_forum] (no subject) > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4BB3714C.9080109 at sissa.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > sylvia mueni wrote: > >> hi im working on the latice constants of BaF2. I have a problem in >> determining the >> atomic positions of the hexagonal phase. please help >> > > Which kind of problem? > > GS > > P.S. please specify your affiliation. Thanks! > > >> thanks, sylvia >> >> >> >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ Pw_forum mailing list >> Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum >> > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > > > ------------------------------ > > Message: 3 > Date: Wed, 31 Mar 2010 17:12:56 +0100 > From: Shaptrishi Sharma <sh.shapt at gmail.com> > Subject: [Pw_forum] about xcrysden > To: pw_forum at pwscf.org > Message-ID: > <j2ta8a0c4081003310912ja99b91b5vd10b645460b11338 at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi there, > > I am not much familar with xcrysden. I wanted to make a supercell in > xcrysden with a certain cell_parametrs (in put file of scf calculation in > quantum espresso), but on going to option 'Modify' and then try to draw the > number of units to 3 along y and z axis. It shows me that certain number of > atoms are being deleted. I have checked the cell_parameter by changing the > cell_parameter , but not much help. Kindly help ! > Thanks > > Shaptarishi > > Msc (Physics) > Pune > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20100331/de72fcc4/attachment-0001.htm > > ------------------------------ > > Message: 4 > Date: Wed, 31 Mar 2010 18:40:10 +0100 > From: Elie Moujaes <elie.moujaes at hotmail.co.uk> > Subject: Re: [Pw_forum] phonon dispersion for graphene > To: <pw_forum at pwscf.org> > Message-ID: <SNT114-W5535D5628F735BE0382F62D31E0 at phx.gbl> > Content-Type: text/plain; charset="iso-8859-1" > > > Thanks very much for your reply. What if I want to plot the graph of > frequency versus the wavevector K specifying the Gamma, K and M points..Can > one do this in one go or does he have to calculate the frequencies for each > of the points separately and then connect them. > > > > N.B: I was trying to use ldisp=true and provide an nq1 x nq2 x nq3 grid and I > got the previous error. Any examples dealing with this? > > > > > > Thanks > > > > Elie Mouaes > > University of Nottingham > > NG7 2RD > > UK > > >> Date: Wed, 31 Mar 2010 17:16:57 +0200 >> From: nnlinh at sissa.it >> To: pw_forum at pwscf.org >> Subject: Re: [Pw_forum] phonon dispersion for graphene >> >> Your input file lacks the points where you want to calculate phonon >> dispersion (Gamma, X, ...) >> So, you should see in example02 for reference of phonon input file >> >> Good luck >> Linh >> >> Elie Moujaes wrote: >> >>> Sear PWSCF users, >>> >>> I am calculating the phonon dispersion for graphene. I did the scf >>> calculations then when I am running the ph.x command, I always get the >>> error: >>> >>> >>> >>> Program PHONON v.4.1.2 starts ... >>> Today is 31Mar2010 at 12: 1:50 >>> >>> Ultrasoft (Vanderbilt) Pseudopotentials >>> >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> from phq_readin : error # 1 >>> reading inputph namelist >>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >>> >>> stopping ... >>> >>> >>> >>> >>> which means that something is wrong in the input. But I could not fins >>> any mistake in the input file...Can anyone please check it for me? My >>> input is: >>> >>> >>> >>> >>> >>> >>> >>> &inputph >>> >>> tr2_ph=1.0d-14, >>> >>> prefix='ph mono graphene', >>> >>> ldisp=.true., >>> >>> nq1=28, nq2=28, nq3=1, >>> >>> amass(1)=12.00000, >>> >>> outdir='/tmp/results_MOUJAES/', >>> >>> fildyn='phmgraphene.dyn' >>> >>> / >>> >>> >>> >>> Thanks >>> >>> >>> >>> Elie Moujaes >>> >>> University of Nottingham >>> >>> NG7 2RD >>> >>> UK >>> >>> >>> >>> >>> >>> >>> ------------------------------------------------------------------------ >>> Got a cool Hotmail story? Tell us now >>> <http://clk.atdmt.com/UKM/go/195013117/direct/01/> >>> ------------------------------------------------------------------------ >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> -- >> ----------------------------------------------------- >> Nguyen Ngoc Linh, PhD Student >> c/o: SISSA & CNR-INFM Democritos, >> via Beirut 2-4, 34014 Trieste (Italy) >> email: nnlinh at sissa.it >> phone: +39 04 03787 319 >> skype: ngoclinh84phys >> ----------------------------------------------------- >> "The physics is theoretical but the fun is real" >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > _________________________________________________________________ > Tell us your greatest, weirdest and funniest Hotmail stories > http://clk.atdmt.com/UKM/go/195013117/direct/01/ > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20100331/0b3028eb/attachment-0001.htm > > ------------------------------ > > Message: 5 > Date: Wed, 31 Mar 2010 19:52:37 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] phonon dispersion for graphene > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <A8AC1F4B-8966-45DE-BC4E-8991A5DCF8E9 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > > On Mar 31, 2010, at 19:40 , Elie Moujaes wrote: > > >> N.B: I was trying to use ldisp=true and provide an nq1 x nq2 x nq3 >> grid and I got the previous error. Any examples dealing with this? >> > > examples/example06 > > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > ------------------------------ > > Message: 6 > Date: Wed, 31 Mar 2010 20:04:05 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Symmetry problem in Ge and phonon calculation > problem in InP > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <EC8CE1AB-745D-499C-B4FE-F2EDF5F72DF2 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > > On Mar 31, 2010, at 17:49 , Ashutosh Kumar wrote: > > >> In case of Si and Ge, the scf.out file works with all the 48 >> symmetry operations >> but in case of Ge it rejects all the inversion symmetry opertors. >> > > congratulations! this is the 1000000th time somebody reports this. > You win the > right to write parallel symmetrization in G-space for the phonon > code. Once you > have done this, Ge will no longer reject any symmetry operation. > > By the way, is Ge in the first row different from Ge in the second? > > >> I tried this and the phonon calculation job keeps on crashing >> > > crashing how? If it crashes for a good reason, the reason is printed > on output. > If it crashes for no apparent reason: consider that many compilers > miscompile > the phonon code. > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > ------------------------------ > > Message: 7 > Date: Wed, 31 Mar 2010 20:21:41 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] problems with Ta2O5 compound > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <F56577F0-9448-47C8-885C-C68662D0F7D9 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > On Mar 31, 2010, at 10:37 , Maxim Ivanov wrote: > >> First of all energy gap is too small >> >> > this is a well known problem of DFT > >> Moreover I have not find defect level in 14, 42, 168 atoms >> supercells with oxygen vacancy in the center of the cell. >> >> > oxides are notoriously nasty stuff, in which sometimes you don't get > things right > >> Ta has 3 d electrons and is described by ultrasoft pseudopotential. >> I took it from pwscf.org. It might be problem in the potential. >> >> > why should the problem be in the pseudopotential? any evidence, or > any other > calculations to compare with? > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > ------------------------------ > > Message: 8 > Date: Wed, 31 Mar 2010 20:28:15 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] hi > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4F276755-9D2E-4B92-B564-40DCABDA6616 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > On Mar 31, 2010, at 10:15 , Thaneshwor Kaloni wrote: > > >> I am unable to get the seedname.eig file >> > > I guess you may get more help from the Wannier mailing list: > http://www.wannier.org/forum.html > > P. > --- > Paolo Giannozzi, Dept of Physics, University of 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 > > > End of Pw_forum Digest, Vol 33, Issue 83 > **************************************** > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
