Re: [Pw_forum] gga+u CALCULATION
Dear Kajal Jindal It is only a matter of labels... The first implementation was an LDA+U one, and the input key was named lda_plus_U after that. But if your underlying functional is a GGA one, e.g., PBE, you are performing GGA+U (or DFT+U, that is a generalization) even if the input key is still called (for laziness or compatibility, I don't know... :-) ) lda_plus_U. HTH Giuseppe On Tuesday, January 17, 2017 10:29:36 AM Kajal Jindal wrote: > Dear all, > > I want to perform GGA+U calculation on quantum espresso. The input_PW.html > file shows that for DFT+U calculations i have to set lda_plus_U=.true. But > nothing is given about GGA+U. > > KIndly help. > What are the parameters i need to introduce for GGA+U calculation? > > Thanking You, > Kajal Jindal > University of Delhi > Delhi, INDIA - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] optimization problems of vanadium oxide
Dear Manu, Hi. Sorry for the late reply. I tried your settings (cov_thr and bfgs), however, it does not help. The force is still very large during relaxation. I found two oxygens tend to approach potassium very closely during relaxation, which is not reasonable. Besides, I want to move the atoms in all directions. Is there anyone who can suggest me some alternative methods? Thank you in advance! Best, Yuanqing Date: Thu, 5 Jan 2017 12:42:07 -0500 From: Manu Hegde Subject: Re: [Pw_forum] optimization problems of vanadium oxide To: PWSCF Forum Message-ID: Content-Type: text/plain; charset="utf-8" I am not expert in this but i can suggest few things try conv_thr=10^-8 and use ion/cell_dynamics=bfgs. Also which direction you want to move the atoms?. I mean cell_dofree?. all the xyz direction? Hope it helps you. Manu On Thu, Jan 5, 2017 at 12:35 PM, wrote: > Dear QE users, > > I am trying to optimize the crystal structure of K2V8O21. The input file > is given below. I tried many different sets (vc-realx and relax. > constrained or not), or optimization algorithm (BFGS or damp). However, I > cannot get converged result. Can someone give me some suggestions? Thank > you very much! > > Best, > > Yuanqing Wang > > postdoctor > RIKEN, Japan > > --One input file--- > &control > calculation='vc-relax', > restart_mode = 'from_scratch', > prefix = 'k2v8o21', > outdir = './', > tprnfor = .TRUE. > pseudo_dir = '/pseudo/', > nstep=200 > / > &system > ibrav = 0, > nat= 62, ntyp= 3, > ecutwfc = 150, > ecutrho = 600, > tot_charge=0, > occupations='smearing', smearing='mp', degauss=0.03 > / > &electrons >mixing_beta = 0.3 > / > &ions > ion_dynamics='damp' > / > &CELL > cell_dynamics='damp-pr' > / > ATOMIC_SPECIES > K 39.0983 K.pz-hgh.UPF > V 50.942 V.pz-hgh.UPF > O 15.999 O.pz-hgh.UPF > CELL_PARAMETERS angstrom > 13.746484076 0.0 -0.193637952 > 0.0 3.360623858 0.0 > -0.429832895 0.0 13.681512366 > ATOMIC_POSITIONS angstrom > K 6.984312493 0.0 4.188728225 0 0 0 > K 6.332338675 0.0 9.299146598 0 0 0 > K 0.43470 1.680311929 4.286848404 0 0 0 > K 13.205507698 1.680311929 9.201026418 0 0 0 > V 10.878749236 1.680311929 12.433287018 > V 2.437901942 1.680311929 1.054587499 > V 4.008352623 0.0 12.539262335 > V 9.308298554 0.0 0.948612182 > V 11.369939010 0.0 6.612591821 > V 1.946712158 0.0 6.875283001 > V 4.495045176 1.680311929 6.720753553 > V 8.821605991 1.680311929 6.767121270 > V 11.150388833 0.0 3.743423629 > V 2.166262335 0.0 9.744451194 > V 4.296183684 1.680311929 3.847414705 > V 9.020467484 1.680311929 9.640460118 > V 12.578611942 0.0 1.090039654 > V 0.738039229 0.0 12.397835067 > V 5.704373956 1.680311929 1.184004573 > V 7.612277214 1.680311929 12.303870148 > O 12.349856377 0.0 5.231345609 > O 0.966794818 0.0 8.256528398 > O 5.490033518 1.680311929 5.354972202 > O 7.826617675 1.680311929 8.132901806 > O 10.708076383 1.680311929 6.225623611 > O 2.608574796 1.680311929 7.262250803 > O 3.828996973 0.0 6.322373797 > O 9.487654207 0.0 7.165500618 > O 12.137386541 1.680311929 0.583012891 > O 1.179264646 1.680311929 12.904861320 > O 5.265470757 -0.0 0.685756586 > O 8.051180430 0.0 12.802117625 > O 11.927069357 1.680311929 11.327461557 > O 1.389581812 1.680311929 2.160413266 > O 5.060238394 0.0 11.437026216 > O 8.256412774 0.0 2.050848606 > O 10.802990364 0.0 1.920124897 > O 2.513660822 0.0 11.567749315 > O 3.937601468 1.680311929 2.030377822 > O 9.379049718 1.680311929 11.457496389 > O 9.720341944 0.0 4.289255974 > O 3.596309249 0.0 9.198618033 > O 2.865221165 1.680311929 4.391289428 > O 10.451430029 1.680311929 9.096584579 > O 1.048281817 0.0 5.602802054 > O 12.268369056 0.0 7.885072366 > O 7.933518947 1.680311929 5.487946834 > O 5.383132643 1.680311929 7.27575 > O 2.692732203 0.0 0.478164303 > O 10.623918782 0.0 13.009709809 > O 9.564010497 1.680311929 0.367862997 > O 3.752640694 1.680311929 13.12002 > O -0.030603751 0.0 11.047477402 > O 13.347255188 0.0 2.440397009 > O 6.845321995 1.680311929 10.955939637 > O 6.471328777 1.680311929 2.531934783 > O 4.966539817 0.0 3.695467695 > O 8.3501
Re: [Pw_forum] gga+u CALCULATION
Thanks a lot sir for the clarification On 17-Jan-2017 2:58 pm, "Giuseppe Mattioli" wrote: > > Dear Kajal Jindal > It is only a matter of labels... The first implementation was an LDA+U > one, and the input key was named lda_plus_U after that. But if your > underlying > functional is a GGA one, e.g., PBE, you are performing GGA+U (or DFT+U, > that is a generalization) even if the input key is still called (for > laziness > or compatibility, I don't know... :-) ) lda_plus_U. > HTH > Giuseppe > > On Tuesday, January 17, 2017 10:29:36 AM Kajal Jindal wrote: > > Dear all, > > > > I want to perform GGA+U calculation on quantum espresso. The > input_PW.html > > file shows that for DFT+U calculations i have to set lda_plus_U=.true. > But > > nothing is given about GGA+U. > > > > KIndly help. > > What are the parameters i need to introduce for GGA+U calculation? > > > > Thanking You, > > Kajal Jindal > > University of Delhi > > Delhi, INDIA > > > - Article premier - Les hommes naissent et demeurent > libres et égaux en droits. Les distinctions sociales > ne peuvent être fondées que sur l'utilité commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la liberté, > la propriété, la sûreté et la résistance à l'oppression. > > >Giuseppe Mattioli >CNR - ISTITUTO DI STRUTTURA DELLA MATERIA >v. Salaria Km 29,300 - C.P. 10 >I 00015 - Monterotondo Stazione (RM), Italy >Tel + 39 06 90672342 - Fax +39 06 90672316 >E-mail: >http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ >ResearcherID: F-6308-2012 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Fwd: [yambo-team] School announcement (fwd)
School announcement: The Yambo team is pleased to announce the school on: "Advanced computing of excited state properties in solids and nanostructures with Yambo" that will take place from April 24 to April 28, 2017 at the CECAM headquarters in Lausanne (Switzerland). The application deadline is on February 24, 2017. You can submit your application via: https://www.cecam.org/workshop-6-1386.html Applicants should have a working knowledge of a DFT or quantum-chemistry code. This 5-day hands-on tutorial funded by CECAM and Psi-k will provide training in the theory and practice of computing electronic and optical excitations within density functional and Green’s function approaches (GW, TDDFT and BSE). Lectures will also focus on the application of these techniques to the study of realistic and challenging systems using the Yambo code within a massively-parallel environment. The number of participants will be limited to approx. 30. The organization will partially cover living expenses (hotel) of the participants. Acceptance decisions will be made within 1 week after the deadline on the basis of motivations and CV provided at the moment of application. A small number of participants needing visas may be accepted in advance. For more details, please follow the above link. School description: === Characterization and engineering of advanced materials and nanostructures often require an accurate description of their excited state properties. This school will provide a balanced training both in the fundamental theory of electronic and optical excitations as well as practical strategies for computation of such challenging systems within a massively parallel environment. In particular, lecturers and invited experts will: (1) discuss the formalism of the description of electronic excitations (fundamentals of many body Green’s function theory, as well as technical aspects); (2) contextualise the practical strategies and motivations on a larger scale; and (3) demonstrate practical applications using the Yambo code. Our goal is to thus equip students with the fundamental knowledge, practical skills and computational tools needed to tackle today’s challenging problems in materials science. Lectures on the foundations of the theoretical methods will be complemented by technical ones on numerical and computational aspects. Three keynote talks will be given by invited expert speakers from outside the Yambo community, and will cover advanced computational material science methods (Prof Nicola Marzari - EPFL), trends in high performance computing (Dr Carlo Cavazzoni - CINECA), and alternative GW-BSE computational frameworks (Dr Xavier Blase, CNRS Grenoble). A significant part of the school will be dedicated to hands-on tutorials, where participants will be given the opportunity to carry out excited state calculations on several paradigmatic systems (including 2D materials) under the guidance of the Yambo code developers. A detailed program is available at: https://www.cecam.org/workshop-0-1386.html With kind regards, the Yambo Team http://www.yambo-code.org ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
