[Pw_forum] Conversion from conventional to primitive cell
How about trying the spacegroup code in Exciting or ELK package? At 2012-05-04 21:31:48,"Peng Chen" wrote: Dear All, Is there any tools (free) to convert a conventional unit cell to a primitive cell? Recently, I tried to convert atom positions from a face centered orthorhombic unit cell (space group cmca, basis vectors: a,b,c) to its primitive cell. I used basis vectors: 1/2(a,0,c), 1/2(a,b,0),1/2(0,b,c). But it looks they are not the correct ones because the chemical formula in this unit cell is not the same as that in conventional unit cell. -- Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120504/204bfc82/attachment.htm
[Pw_forum] band structur
Dear ?QE users, ? ? ? ? ? ? ? i calculate band structure??but i have many spike in E-K plot.?I appreciate if any one helpe me?for these spike? another question is, how can show?the band with different color ?do i change the input of band? ? somayeh fotoohi ? ___ 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/20120504/ddaeb1e8/attachment.htm
[Pw_forum] regarding weight factor
Respected QE users, Dos calculation with manual k grid which is dense at the point around, where energy band crosses the fermi level, I am confuse about the weight factor. Can I choose weight factor which is generated by the automatic k grid operation. I want to get better value of fermi energy . The value I got from automatic k grid operation is not giving good result in band structure calculation. HIMANSHU LOHANI Doctoral Scholar I.O.P Bhubaneswer
[Pw_forum] Conversion from conventional to primitive cell
Hi Zhe, I tried Exciting. I used attribute primcell =true, but nothing happened. The result structure is still conventional unit cell in the geometry.OUT.xml. The input.xml is attached. On Fri, May 4, 2012 at 9:41 AM, GAO Zhe wrote: > How about trying the spacegroup code in Exciting or ELK package? > > > > At 2012-05-04 21:31:48,"Peng Chen" wrote: > > Dear All, > > Is there any tools (free) to convert a conventional unit cell to a > primitive cell? > > Recently, I tried to convert atom positions from a face centered > orthorhombic unit cell (space group cmca, basis vectors: a,b,c) > to its primitive cell. I used basis vectors: 1/2(a,0,c), > 1/2(a,b,0),1/2(0,b,c). But it looks they are not the correct ones because > the > chemical formula in this unit cell is not the same as that in conventional > unit cell. > > > -- > Best Regards. > Peng > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Best Regards. Peng -- next part ------ An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120504/15aad0db/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: input.xml Type: text/xml Size: 41100 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120504/15aad0db/attachment-0001.bin
[Pw_forum] Force constants
Dear All, I am trying to understand the format of the force constant file (*.fc) generated by running the executable q2r.x I hope someone could answer (or comment on) my questions below. Below is the part of q2r.f90 that prints force constants to *.fc DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat WRITE (2,'(4i4)') j1,j2,na1,na2 nn=0 DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 nn=nn+1 WRITE (2,'(3i4,2x,1pe18.11)') & m1,m2,m3, DBLE(phid(nn,j1,j2,na1,na2)) ! why nn not END DO END DO END DO END DO END DO END DO END DO Here are my notes and questions: 1- j1 and j2 stands for x, y, and z directions? 2- m1, m2, and m3 represents the integers for the position vector of a given unitcell? 3- Why in phid(nn, j1,j2,na1, na2) m1, m2 and m3 are mapped into nn? Where nn=m1*m2*m3 4- How can I build from the *.fc file a square force constants matrix where each element is 3x3. That is, to build the conventional matrix we see in text books? Thank you very much, IYAD Al-Qasir X-ray and Neutron Scattering and Spectroscopy Group Materials Science and Technology Division ORNL -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120504/074a9c57/attachment-0001.htm
[Pw_forum] PAW pseudopotential with gipaw reconstruction
Dear Emine and Guido The problem is solved. The fix proposed by Guido works. Thanks G. On Friday 04 May 2012 16:04:12 you wrote: > Hi Guiseppe > I have no idea of the situation of xspectra with PAW pseudos. > perhaps someone involved in its development can tell more, or suggest a > quick fix. > > The recipe that I have given is valid for GIPAW , and pw of course. > ciao > emine > > From: Giuseppe Mattioli [giuseppe.mattioli at ism.cnr.it] > Sent: Friday, May 04, 2012 3:16 PM > To: pw_forum at pwscf.org > Cc: Kucukbenli Emine > Subject: Re: [Pw_forum] PAW pseudopotential with gipaw reconstruction > > > It is working fine, both with pw.x and xspectra.x > > Not exactly... pw.x works fine, xspectra works fine till the lanczos chain > is finished, but it is not able to calculate the spectrum. It says > something very strange... > > Estimated error at iter 2350 is 2.773650816161815E-003 > Estimated error at iter 2400 is 7.339432110204557E-003 > Estimated error at iter 2450 is 3.915220430921537E-003 > Estimated error at iter 2500 is 1.759769462142735E-003 > Estimated error at iter 2550 is 1.609732607968768E-003 > Estimated error at iter 2600 is 2.963442071041433E-003 > Estimated error at iter 2650 is 3.196232925421465E-003 > Estimated error at iter 2700 is 2.704414998145615E-003 > Estimated error at iter 2750 is 2.510644989742356E-003 > Estimated error at iter 2800 is 1.927644198666715E-003 > Estimated error at iter 2850 is 2.702595324285325E-003 > Estimated error at iter 2900 is 1.766250501508676E-003 > CONVERGED at iter 2950 with error= 7.723753097511076E-004 > Could not find the element C in the table of K edge energies! > > I've never seen that when using carbon NC or US gipaw PPs. > > Yours > > Giuseppe > > -- > > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > > >Giuseppe Mattioli >CNR - ISTITUTO DI STRUTTURA DELLA MATERIA >v. Salaria Km 29,300 - C.P. 10 >I 00015 - Monterotondo Stazione (RM) >Tel + 39 06 90672836 - Fax +39 06 90672316 >E-mail: -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:
[Pw_forum] V_tot potential curve of vdw-DF is not smooth away from nuclei
Dear all, I have drawn the V_tot potential curve of vdw-DF and found that it is not smooth away from nuclei as expect. I also test LDA and PBE functional with same psudo potential and same parameters, no such phenomenon was found. I don't know whether it is a problem of vdw-DF or the method implemented in QE? The picture is attached which is V_tot and V_bare curve for carbon nanotube. Thanks. Pengju Ren -- next part -- A non-text attachment was scrubbed... Name: plot.png Type: image/png Size: 36487 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120504/ae4dc713/attachment-0001.png
[Pw_forum] PAW pseudopotential with gipaw reconstruction
I found that error as well, when trying to play with a half core pseudopotential only few days ago. It depends on the way the element name is written in the UPF file: element=" C" rather than element="C " in the PP_HEADER section. Then the specific routine misses the core element. It seems that we are working towards similar goals... maybe we should get in touch. Let me write you privately as well. Best, Guido Fratesi On 05/04/2012 03:16 PM, Giuseppe Mattioli wrote: > >> It is working fine, both with pw.x and xspectra.x > > Not exactly... pw.x works fine, xspectra works fine till the lanczos chain is > finished, but it is not > able to calculate the spectrum. It says something very strange... > > Estimated error at iter 2350 is 2.773650816161815E-003 > Estimated error at iter 2400 is 7.339432110204557E-003 > Estimated error at iter 2450 is 3.915220430921537E-003 > Estimated error at iter 2500 is 1.759769462142735E-003 > Estimated error at iter 2550 is 1.609732607968768E-003 > Estimated error at iter 2600 is 2.963442071041433E-003 > Estimated error at iter 2650 is 3.196232925421465E-003 > Estimated error at iter 2700 is 2.704414998145615E-003 > Estimated error at iter 2750 is 2.510644989742356E-003 > Estimated error at iter 2800 is 1.927644198666715E-003 > Estimated error at iter 2850 is 2.702595324285325E-003 > Estimated error at iter 2900 is 1.766250501508676E-003 > CONVERGED at iter 2950 with error= 7.723753097511076E-004 > Could not find the element C in the table of K edge energies! > > I've never seen that when using carbon NC or US gipaw PPs. > > Yours > > Giuseppe > -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy Phone: +39 02 6448 5183 email: fratesi at mater.unimib.it
[Pw_forum] Force constants
Please check this http://www.democritos.it/pipermail/pw_forum/2005-April/002408.html On Fri, May 4, 2012 at 2:26 PM, Iyad AL-QASIR wrote: > Dear All, > I am trying to understand the format of the force constant file (*.fc) > generated by running the executable q2r.x > > I hope someone could answer (or comment on) my questions below. > > Below is the part of q2r.f90 that prints force constants to *.fc > > ?DO j1=1,3 > ??? DO j2=1,3 > ?? DO na1=1,nat > ? DO na2=1,nat > WRITE (2,'(4i4)') j1,j2,na1,na2 > nn=0 > DO m3=1,nr3 > ??? DO m2=1,nr2 > ?? DO m1=1,nr1 > ? nn=nn+1 > ? WRITE (2,'(3i4,2x,1pe18.11)')?? & > ?? m1,m2,m3, > DBLE(phid(nn,j1,j2,na1,na2)) ! why nn not > ?? END DO > ??? END DO > END DO > ? END DO > ?? END DO > ??? END DO > END DO > > Here are my notes and questions: > 1- j1 and j2 stands for x, y, and z directions? > 2- m1, m2, and m3 represents the integers for the position vector of a given > unitcell? > 3- Why in phid(nn, j1,j2,na1, na2) m1, m2 and m3 are mapped into nn? Where > nn=m1*m2*m3 > 4- How can I build from the? *.fc file a square force constants matrix where > each element is 3x3. That is, to build the conventional matrix we see in > text books? > > Thank you very much, > IYAD Al-Qasir > > X-ray and Neutron Scattering and Spectroscopy Group > Materials Science and Technology Division > ORNL > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dhruv
[Pw_forum] PAW pseudopotential with gipaw reconstruction
> It is working fine, both with pw.x and xspectra.x Not exactly... pw.x works fine, xspectra works fine till the lanczos chain is finished, but it is not able to calculate the spectrum. It says something very strange... Estimated error at iter 2350 is 2.773650816161815E-003 Estimated error at iter 2400 is 7.339432110204557E-003 Estimated error at iter 2450 is 3.915220430921537E-003 Estimated error at iter 2500 is 1.759769462142735E-003 Estimated error at iter 2550 is 1.609732607968768E-003 Estimated error at iter 2600 is 2.963442071041433E-003 Estimated error at iter 2650 is 3.196232925421465E-003 Estimated error at iter 2700 is 2.704414998145615E-003 Estimated error at iter 2750 is 2.510644989742356E-003 Estimated error at iter 2800 is 1.927644198666715E-003 Estimated error at iter 2850 is 2.702595324285325E-003 Estimated error at iter 2900 is 1.766250501508676E-003 CONVERGED at iter 2950 with error= 7.723753097511076E-004 Could not find the element C in the table of K edge energies! I've never seen that when using carbon NC or US gipaw PPs. Yours Giuseppe -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:
[Pw_forum] How can I get the Tc Hopfield parameter and the average of the squared phonon frequencies.
When We anlaysi the Tc results ,we need the relatived parameteres about Hopfield parameter and the average of the squared phonon frequencies, is there a program which can extract the above paprameters from PWSCF during the electron-phonon coulping calculations? -- Any help will be appreciated ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120504/2635c289/attachment.htm
[Pw_forum] PAW pseudopotential with gipaw reconstruction
Ciao Emine It is working fine, both with pw.x and xspectra.x Thank you very much Giuseppe On Thursday 03 May 2012 22:59:39 Kucukbenli Emine wrote: > Hello Giuseppe, > To make a paw pseudo with gipaw > add the following to the &inputp card: > > lgipaw_reconstruction=.true. > use_paw_as_gipaw=.true. > > and that should be all, > please let me know if it is not working for you. > > ciao > emine kucukbenli, postdoc, epfl, switzerland -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:
[Pw_forum] chemical potential of an element
Dear all, I am calculating the substitutional formation energy of Ni- based system to study the partitioning behavior of the alloying elements. this just means that i need to find the preferential position of alloying element within the system based on the minimizing the total energy of the system. there i need to calculate the chemical potential of elements such as Ni, Al, W etc. can any body suggest how to calculate it or is it the same as energy per atom of the bulk structure. Also if i am studying FCC system then, for e.g. W, do i need to calculate the energy for stable BCC W or i should do calculation for FCC W. regards vicky singh Research student Bangalore -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120504/c6663c15/attachment.htm
[Pw_forum] Conversion from conventional to primitive cell
Dear All, Is there any tools (free) to convert a conventional unit cell to a primitive cell? Recently, I tried to convert atom positions from a face centered orthorhombic unit cell (space group cmca, basis vectors: a,b,c) to its primitive cell. I used basis vectors: 1/2(a,0,c), 1/2(a,b,0),1/2(0,b,c). But it looks they are not the correct ones because the chemical formula in this unit cell is not the same as that in conventional unit cell. -- Best Regards. Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120504/f7dda282/attachment.htm
