[Pw_forum] volume optimization
how to optimize the volume of the following system: a =15.95 A? ? ? ? ? ? ? ? b = 19.53 A? c =15.95 A? alpha=90 ? beta =90 ??? ?? gamma =144.73 ? -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120131/545d4033/attachment.htm
[Pw_forum] Negative stress(vacuum) in vc-relax's last scf
On Tue, 2012-01-31 at 10:31 -0500, Bahadir Altintas wrote: > For bfgs steps, it converges around 0.01 Kbar > but last scf shows -500Kbar total stress this is the typical observed behavior when the cutoff is very low P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] Ultrasoft Pseudopotential of Eu
Dear Nicola, Hanghui and Trinh, I'm sorry for interupting but I've been trying to find someone who have had experiences with generating an ultrasoft pseudopotential for QE, and I saw your email back and forth so I just want to give it a shot to ask you couple of questions. Please accept my apology for any inconvenience. By the way, I've tried to generate an US PP for Cs and have not get much luck with it. To be honest I really don't have any background on PP, so it was really tough for me to be able to understand what each variable means and how to determine them (even though I have read the PP generation notes for QE users, and several papers or information online about PP). So would you spare me some time and give me some guidance on how to build a meaningful input file for PP generation? For Cs (Z=55), I want to include the 5s, 5p and 6s state for my valence and below is the input file I have build so far (it is not running correctly though). However, there are several things that I'm still unclear about. title='Cs', zed=55.0, prefix='Cs', iswitch=3, rel=1, dft='PBE', config='[Kr] 4d10 5s2 5p6 6s1 ', till this part, I understand that is to run the all-electron (AE) calculation rlderiv=4.20, (here I'm not quite sure how one can come up with the value for rlderiv, in this case I used the radius at most outpeak, 6s, from the AE wfc plot), so is it a right approach to obtain rlderiv? and what effect does it have on pseudizing the wfc process? is this the same as the cut of radius? eminld=-8.0, emaxld=3.0, deld=0.01d0, nld=3, For this value, I assume that I want to include 3 energy state, 5s 5p 6s, so I need to have 3 number of logarithmic derivative. is that correct? / lloc=0, here, from the ld1-input.txt, i know the lloc has to be equal to the last lls # in the card list below (in this case =0), but what does it mean by the "local chanel"? (what is a local chanel?) if I have lloc=0 here, does it mean that my local chanel is the 5s ? pseudotype=3, rho0=0.01, file_pseudopw='Cs.uspp-tb.UPF' / 4 6S 1 0 1.00 0.00 4.20 4.50 6S 1 0 0.00 1.00 4.00 4.50 5P 2 1 6.00 0.00 1.60 1.60 5S 1 0 2.00 0.00 1.40 1.40 For the wfc configuration above, - what does it indicate when one have difference (or the same) rcuts for norm-conversing and US PP? - when rcuts of US and NC are difference, why do one need two energies/channel? - In the case of when the second row is needed when rcuts are different, based on what one can determine the value for the "ener" (energy used to pseudize correspoding state)? I only know what it ener is zero for bound state, but most of the examples i looked at, everyone was using a nonzero value when they have another row for the same wfc( e.g. 6s in this case), does it mean the second row is the unbound state? I'm really sorry for the long email and the color code i used if that is bothering you. I'm doing this all alone without any help of any expert around here. So things are very confusing to me especially when it comes to quantum physics in which I have very limited understanding. I really appreciate any input you have for me. Best Regards, Tram Bui On Wed, Apr 27, 2011 at 12:48 PM, Vo, Trinh (388C) wrote: > Dear Nicola, > > I am working on generating pseudo potentials for a few elements of > Lanthanides too, but so far I am not successful yet (it is still bad). I > appreciate if you could share with me your parameter input. > > Thank you very much in advance, > > Trinh > > > On 4/27/11 10:30 AM, "Nicola Marzari" > wrote: > > > On 4/27/11 5:45 PM, hanghui chen wrote: > >> Dear PWscf community, > >> I am wondering if any one has succeeded in generating the > >> ultrasoft pseudopotential of Eu, using uspp-736. Now in the literature, > >> for most of the work that involves Eu, the calculation is done with VASP > >> where the pseudopotential is provided in its own library. > >> Thank you very much indeed. > >> > >> Hanghui Chen > >> Department of Physics, > >> Yale University > > > > > > Dear Hanghui, > > > > we have a test one normconserving, with f electrons in the valence, and > > an ultrasoft one, with f electrons in the core. This is part of a > > project developing and testing lanthanides pseudos, to be released later > > on, but if you want to give them a try, I can send them to you (would > > be great to have some test feedback). > > > > nicola > > > > ___ > 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://pwscf.org/pipermail/pw_forum/attachments/20120131/1c210c3f/attachment-0002.html
[Pw_forum] NaN values for Tc calculations
I have some problem in calculation of Tc of a system with spacegroup 166 (LiH_6). 1. By adapting the example07 to my system, I tried to calculate Tc but I got NaN values for both omega_log and T_c values in lambda.out also all values are NaN in alpha2F.dat In my calculation: there is no problem with phononDos btu i can not be able to get any values for Tc. i am really confused. P.S: there is no problem for Tc calculations of Li-fcc structure. thanks if anyone has any suggestions Bahadir Altintas SUY Buffalo-USA Dept. Chem
[Pw_forum] BEC from DFPT
Dear all, I am trying to calculate Born effective charges from DFTP for the spin-polarized system. However, these systems must be treated as metallic (scf-calculation with occupations='smearing'). The problem is that ph.x complains about my calculation, but the system has an insulator behavior. Are there any methods to solve this problem? Sincerely, Sergey Nikolaev Department of theoretical physics and applied mathematics Ural Federal University Yekaterinburg, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120131/fc287d9d/attachment.htm
[Pw_forum] query on e-ph tutorial
This problem happens during diagonalize the matrix. At least there are two methods to solve this problem: Firstly, changing the diagonalization method to CG, which requires to modify the PH code; secondly, increasing empty bands by "nbnd" parameter in the input file of pw.x. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-01-30 22:48:10,"Ajit Vallabhaneni" wrote: >Dear Paolo, > >Sorry for sending my response to your personal email. I didn't > see it before.Here is my question. > > I tried example 7 with the same parameters given. But the > al.elph.in (with nq1=nq2=nq3=4) was terminated with the following message: > > >Band Structure Calculation > Davidson diagonalization with overlap > > %% > from cdiaghg : error #19 > diagonalization (ZHEGV*) failed > %% > > stopping ... > > >Is this because of the small mesh size (16x16x16)? > >Thanks >Ajit >___ >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/20120131/ec7f58ba/attachment-0001.htm
[Pw_forum] matdyn input explanation
I have a question about matdyn input file in elphon calculations. ihow to define coordinates in matdyn.in.freq file? are those the coordinates along the special points on BZ? thanks Bahadir Altintas, PhD Dept.Chemistry University at Buffalo SUNY USA
[Pw_forum] Negative stress(vacuum) in vc-relax's last scf
hi, I am getting negative stress around -500 Kbar for the SCF procedure at the end for the vc-relax. is it normal or should it be 0.00 Kbar? For bfgs steps, it converges around 0.01 Kbar but last scf shows -500Kbar total stress. ewald is the same for latest bfgs and scf. I am confused. any explaination? I use QE 4.3.2 fhi.UPF(converted from abinit LDA_FHI pseudpotentials using fhi2upf), ecutwfc is 45 Ry and K-mesh is 8 8 8 automatic. i think convvergence thresholds are enough as D-12 for energy D-8 for forces. thank you Bahadir Altintas, PhD Department of Chemistry(Visiting Scholar) 335 NATURAL SCIENCES COMPLEX UNIVERSITY AT BUFFALO STATE UNIVERSITY OF NEW YORK
[Pw_forum] phonon life time
Dear Professor Baroni Sorry if my question is so trivial. I think Reciprocal space is Fourier transform of the real space so as theIFCs. When we calculate Harmonic IFCs there is a command called q2r.x which converts reciprocal space IFCs to real space by taking Fourier Transform . But in the case of harmonic IFCs this is not the case. For my work i need an-harmonic IFCs in real space that whys i wanted to know whether Quantum espresso calculates those in real space or reciprocal space. Thanks a lot for your response Regards Tribhuwan On Tue, Jan 31, 2012 at 7:02 AM, Stefano Baroni wrote: I beg your pardon? What is the difference between a "real-space" and a "reciprocal-space" lifetime? SB -- Stefano Baroni, Trieste -- swift message written and sent on the go On 30/gen/2012, at 16:06, Tribhuwan Pandey wrote: > Hi all, > I am calculating phonon life time using D3 code.So i want to know > that whether those life time are in reciprocal space or in real space. > > > > any help in this regard will be appreciated > > > > -- > > Best > Tribhuwan > IISC > > > With Regards > Tribhuwan Pandey > Research Scholar > Indian Institute of Science, Bangalore, India > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- With Regards Tribhuwan Pandey Research Scholar Indian Institute of Science, Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120131/8bc99862/attachment.htm
[Pw_forum] Help with atomic relaxation (Issue with convergence)
3.128121670 > >>> 0.112338146 1.0894947470 >> >> 0 0 >> > O0.731082457 1.495864856 5.396064158 >> > Al -0.00812 0.01493 4.556157709 >> > Al 2.394734647 > >>> 1.382602298 8.876166342 >> >> > Al 0.0 2.765201880 0.2438705150 0 0 >> > Al 0.0 0.0 1.9351186180 0 0 >> > Al 2.3947345401.382602230 6.225550857 >> >> > Al -0.7 2.765202952 10.790402310 >> > Al -0.00362 0.02278 8.430662634 >> > Al 2.3947354751.382602563 12.021576409 >> >> > Al -0.00581 2.765202130 4.047340256 >> > Al 0.00075 0.02190 11.054412333 >> > Al 2.3947348401.382601177 2.258435418 >> >> >> > Al -0.00323 2.765202460 6.730673987 >> >Ni -0.016734 -0.025515 15.297379 >> >Ni 1.180634 -2.099417 15.297379 >> >Ni -1.214101 -2.099417 15.297379 >> >Ni -2.411469 -0.025515 15.297379 >> > K_POINTS automatic >> >4 4 1 0 0 0 >> >>-- >>Guido Fratesi >> >>Dipartimento di Scienza dei Materiali >>Universita` degli Studi di Milano-Bicocca >>via Cozzi 53, 20125 Milano, Italy >>__**___ >> >>Pw_forum mailing list >>Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> >><mailto:Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>> >> >> http://www.democritos.it/__**mailman/listinfo/pw_forum<http://www.democritos.it/__mailman/listinfo/pw_forum> >> >> >> <http://www.democritos.it/**mailman/listinfo/pw_forum<http://www.democritos.it/mailman/listinfo/pw_forum> >> > >> >> >> >>-- >>Guido Fratesi >> >>Dipartimento di Scienza dei Materiali >>Universita` degli Studi di Milano-Bicocca >>via Cozzi 53, 20125 Milano, Italy >> >> >> > -- > Guido Fratesi > > Dipartimento di Scienza dei Materiali > Universita` degli Studi di Milano-Bicocca > via Cozzi 53, 20125 Milano, Italy > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120131/86185e9c/attachment-0001.htm
