[Pw_forum] Pd pseudopotential
Hello all, I want to do some structure relaxations on Pd particles, and I noticed all the available pseudopotentials have electronic configuration d9s1. I would have thought d10 is more likely, and am worried as to whether I will therefore have to treat all calculations as openshell, with either a fixed tot_magnetization, or worse, with full magnetic convergence with a guess at starting_magnetization. Both will slow me down a lot, and I'd rather not have to. Does anyone know, firstly if indeed I will have to do these magnetic calculations, and secondly, why d9s1 should be more stable than closed shell? Thanks, Chris --- PhD student, University of Birmingham, UK ---
[Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.
Hi all. As an update I calculated the bandstructure assuming that the negative rho has little effect on the final result, and then I got a bandstructure with a certain lines in it. I am hoping if anyone can tell me how to get all the k point for the nscf input, so I can get a more smooth bandstructure finally. Thank you. Best regards. Chengyu Yang MMAE, University of Central Florida -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110808/12326d11/attachment.htm
[Pw_forum] Co Pseudopotential
Hi, If I understand you correctly, there is electron transfer between the surface and the Co atom which makes the spin polarization of Co atom to be 1. Not very surprising to me. On Mon, Aug 8, 2011 at 7:16 PM, Izaak Williamson wrote: > Thank you Heather and Jia for your replies. For a single Co atom, I do get > the total magnetization of 3 but when Co is on a surface, its spin > polarization comes out to be 2, which is S=1. The all-electron calculations > were also done using pbe functional and on the same surface and with the > same coverage of Co. > > Heather, what do you mean by locally? I do calculate the spin polarization > from pdos. The whole system does have an even number of electrons but why > does it result in S=1? Any explanation would be appreciated. > > > -- > Izaak Williamson > Research Assistant > Physics Department > Boise State University > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Jia Chen -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110808/b2c4bb69/attachment.htm
[Pw_forum] vdw-df2
I think you can use revPBE to produce the PPs for using,and in your calculation you can set the input_dft='vDW-DF',that's what the example mean.Could you tell me where you find the information of the example? Thanks. Robin H 2011/7/28 DONG Rui > Hi, all > > I have something not clear about the vdw-df implementation. > > It is mentioned in the example that we'd better use revised pbe when using > the vdw-df, but "revPBE" itself is another xc-functional? What do we do now? > > Do we write the input_dft="revPBE+vdW-DF2"? > > or we do "revPBE" first and use the result to restart a "vdW-DF2" > calculation? > > Thank you very much for help! > > -- > Sincerely, > > Rui DONG > > ___ > 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/20110808/a0acbb89/attachment.htm
[Pw_forum] Co Pseudopotential
Total magnetization as printed in the code is equivalent to nelup-neldw. You cannot get an odd total magnetization if you have an even number of electrons. The total magnetization is only the same as the magnetization on cobalt if cobalt is the only atom in your simulation cell with a magnetic moment. If, as you have indicated, you have created a surface with an odd number of electrons, it must also have a net spin or, alternatively, charge transfer may occur between Co and the surface so that the surface has no net spin. Either way, mulliken population analysis, projections onto a localized basis, or some alternative approach is required to approximately identify the magnetic moment on each atom. If you provide the reference you're comparing to, it might be clearer what you are trying to compare against. Hope that helps, Heather Kulik Stanford University On Monday, August 8, 2011 at 4:16 PM, Izaak Williamson wrote: > Thank you Heather and Jia for your replies. For a single Co atom, I do get > the total magnetization of 3 but when Co is on a surface, its spin > polarization comes out to be 2, which is S=1. The all-electron calculations > were also done using pbe functional and on the same surface and with the same > coverage of Co. > > Heather, what do you mean by locally? I do calculate the spin polarization > from pdos. The whole system does have an even number of electrons but why > does it result in S=1? Any explanation would be appreciated. > > -- > Izaak Williamson > Research Assistant > Physics Department > Boise State 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/20110808/a3ebde1e/attachment.htm
[Pw_forum] Co Pseudopotential
Hi, I did lots of calculations by this one, works decently and I did atomic calculation, total magnetization is 3.0. On Mon, Aug 8, 2011 at 2:06 PM, Izaak Williamson wrote: > Hello everyone, > > I am trying to calculate the magnetic spin of Co adsorbed onto a surface. > The literature that I am comparing my values with says the Co spin is 3/2 > from an all-electron calculation and I am getting S=1. The pseudopotential > that I am using for Co is Co.pbe-nd-rrkjus.UPF. Is there something about > this pseudopotential that is giving me an incorrect spin? Should I be using > a different pseudopotential? > > Thanks for any help. > > -- > Izaak Williamson > Research Assistant > Physics Department > Boise State University > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Jia Chen -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110808/76e3c5ca/attachment.htm
[Pw_forum] Co Pseudopotential
Thank you Heather and Jia for your replies. For a single Co atom, I do get the total magnetization of 3 but when Co is on a surface, its spin polarization comes out to be 2, which is S=1. The all-electron calculations were also done using pbe functional and on the same surface and with the same coverage of Co. Heather, what do you mean by locally? I do calculate the spin polarization from pdos. The whole system does have an even number of electrons but why does it result in S=1? Any explanation would be appreciated. -- Izaak Williamson Research Assistant Physics Department Boise State University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110808/8eb63a4e/attachment.htm
[Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.
Thank you Dr.Sclauzero and all, I've changed the pseudo potential to USPP, set the ecutwfc down to 35, and reduce theepsproj=1.d-5, and I ran the whole procedure to calculate the band structure of my (5,5) CNT again. This time the procedure runs well and faster until I got to the bands.x step, I got " negative rho (up, down): 0.502E-03 0.000E+00" at the bands.out, and it stopped there. I couldn't proceed further. My another question is about the K points, I could generate a k point path via Xcrysden, but I couldn't generate the all the k points I need to input manually for the 'nscf' input as in the examples. I defined 50 k points in Xcrysden, however, the final result was only the few high symmetry points I defined. I don't know how to get all the k points the 'nscf' needs? I've tried the kpoints.x, but I don't know how the mesh n1,n2,n3 can be connected to the k point path by Xcrysden, and how I should set up them. Thanks beforehand for anyone who can explain these things to me, I really appreciate it. Best regards. Chengyu Yang Material Science, University of Central Florida USA 2011/8/2 Gabriele Sclauzero > > Il giorno 29/lug/2011, alle ore 21.16, chengyu yang ha scritto: > > Dear All, > After two hours , my transmission calculation comes out a result. > > > And you couldn't wait for a couple of hours before writing to the forum > saying that you were in trouble?... > > Assuming that your PWscf calculation has been converged, the important > thing here is to look at the basis set reduction performed by PWcond: > > ngper, shell number = 2809 299 > ngper, n2d = 2809 472 > > It looks to me that the n2d could be too small compared to the original > size of the basis set (ngper). As I wrote in my previous email, you should > try to decrease epsproj and check that the results (i.e. the complex bands) > do not change appreciably. The eigenvalues at real k from PWcond need to be > on the top of the band structure computed with PWscf. > Also compare with previous theoretical results, I guess that there should > be several works about the conductance of CNTs. > cuplot is needed only to plot the scattering states. I guess that you do > not need them at this stage. > > HTH > > GS > > But I thought it may be not converged and didn't get the final result. > May anybody have a look at my output file? I attached in this email. >My input file is like this: >&inputcond > prefixl='55' > tran_file='trans.cnt55', > ikind=0 > energy0=4.d0 > denergy=-0.1d0 > ewind=3.d0 > epsproj=1.d-4 > delgep = 1.d-9 > cutplot = 3.d0 > / > 1 > 0.0 0.0 1.0 > 5 > > > Is there somebody that can give me an advice? > I really appreciate it. > > Chengyu Yang > Materials Science and Engineering, > University of Central Florida, USA > > ___ > > 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* > > > > > > > > > ___ > 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/20110808/2e06099f/attachment-0001.htm
[Pw_forum] Run example error in qe-gipaw
Dear Pengju, I just try qe-gipaw example without finding any problem. One of the thing that could give some difficulties is the fact that the out dir is set to /tmp/ceresoli. Maybe you could try to change outdir to something else. bests regards Layla -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110808/519a68c1/attachment.htm
[Pw_forum] QE v4.3.2 failed to read the input file of v4.3
Dear lilonghua could you send please the input file that causes the problem you mentioned? thank you very much Layla 2011/8/6 lilonghua > ** > I think the problem is caused by the character length. when the input > character len<=79, everything is all right! > > > 2011-08-06 > -- > lilonghua > -- > ** lilonghua > *?* 2011-08-06 11:36:23 > ** pw_forum > *???* > *???* QE v4.3.2 failed to read the input file of v4.3 > Dear all, > > I have compiled the lastest version of QE. However, pw.x v4.3.2 failed to > read the input file of v4.3, even the EXX_example in v4.3.2. the Error > message is: > " from read_namelists : error #17 > reading namelist system" > > I don't find significant changes of variables in document of pwscf v4.3.2. > And pwscf v4.3 is ok to perform the EXX_example of v4.3.2 (actually, those > examples are same to that of v4.3). So, what's happen to the io of v4.3.2? > and how to solve it? >Best regards, > Longhua Li > 2011-08-06 > > lilonghua > > ___ > 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/20110808/06d03a5b/attachment.htm
[Pw_forum] Co Pseudopotential
Izaak, If you really are getting S=1 for the total spin in your calculation, then you have an even number of electrons in your system. Neutral cobalt has an odd number of valence electrons, 3d74s2, (hence the S=3/2) so this likely means that you have an odd number of electrons in whatever you chose for your surface. That's not to say you couldn't run into other problems. If you mean you see S=1 locally, e.g. from PDOS, you are likely getting charge transfer between the atom and the surface, and you may observe something that looks like S=1 on Co. I would need more information about your "all electron calculation" reference from the literature (i.e. is it Co on the same surface and with the same functional?) in order to suggest anything further. Hope that helps, Heather Kulik Stanford University On Monday, August 8, 2011 at 11:06 AM, Izaak Williamson wrote: > Hello everyone, > > I am trying to calculate the magnetic spin of Co adsorbed onto a surface. The > literature that I am comparing my values with says the Co spin is 3/2 from an > all-electron calculation and I am getting S=1. The pseudopotential that I am > using for Co is Co.pbe-nd-rrkjus.UPF. Is there something about this > pseudopotential that is giving me an incorrect spin? Should I be using a > different pseudopotential? > > Thanks for any help. > > -- > Izaak Williamson > Research Assistant > Physics Department > Boise State 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/20110808/2398fe74/attachment.htm
[Pw_forum] Co Pseudopotential
Hello everyone, I am trying to calculate the magnetic spin of Co adsorbed onto a surface. The literature that I am comparing my values with says the Co spin?is 3/2 from an all-electron calculation and I am getting S=1. The pseudopotential that I am using for Co is Co.pbe-nd-rrkjus.UPF. Is there something about this pseudopotential that is giving me an incorrect spin? Should I be using a different pseudopotential? Thanks for any help. -- Izaak Williamson Research Assistant Physics Department Boise State University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110808/d4c5398b/attachment.htm
