Dear QE users. I have been trying many times to generate projected DOS using the program projwfc.x, but i found it difficult becouse of the following error. Before i run projwfc.x, i have included the ngauss= -1 for Marzari Vandabilt and degauss = 0.02? in my inputpp . My system is GaAs on graphene. I always? obtain the following error in the output file. ? ? Program POST-PROC v.4.1.2? starts ... ???? Today is Jan201 at? 0:51:28
???? negative rho (up, down):? 0.500E-02 0.501E-02 ???? Gaussian broadening (read from file): ngauss,degauss=? -1??? 0.020000 ???? Calling projwave .... ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? from davcio : error #??????? 10 ???? error while reading from file ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? stopping ... I check all my temporary files and my computer memory and they are fine, but felt to understand where the problem is. I appreciate your kind help and Advice. Thank you. Shamsu Abubakar Postgraduate student. University Putra Malaysia (UPM). ________________________________ From: "pw_forum-request at pwscf.org" <pw_forum-request at pwscf.org> To: pw_forum at pwscf.org Sent: Thursday, 24 January 2013, 6:13 Subject: Pw_forum Digest, Vol 67, Issue 46 Send Pw_forum mailing list submissions to ??? pw_forum at pwscf.org To subscribe or unsubscribe via the World Wide Web, visit ??? http://pwscf.org/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. Re: Fail to predict semiconductor (Iwan Darmadi) ? 2. Re: Fail to predict semiconductor (Alexey Akimov) ? 3. Re: GPU-QE (Filippo Spiga) ---------------------------------------------------------------------- Message: 1 Date: Wed, 23 Jan 2013 22:56:54 +0800 (SGT) From: Iwan Darmadi <[email protected]> Subject: Re: [Pw_forum] Fail to predict semiconductor To: "jcconesa at icp.csic.es" <jcconesa at icp.csic.es>,??? PWSCF Forum ??? <pw_forum at pwscf.org> Message-ID: ??? <1358953014.39753.YahooMailNeo at web190403.mail.sg3.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" ?Dear Mr.Jose, Yes, I do. But, as far as I know, transition metal doped zno is semiconductor even theoretically (according for example PRB 79/165202 and ). So I assumed that without cation vacancy, Ti doped ZnO might be semiconductor also. Regards, ID *** Iwan Darmadi ?Undergrad.Student - Department of Physics ?Universitas Indonesia ________________________________ From: Jose C. Conesa <[email protected]> To: Iwan Darmadi <iwan_darmadi at rocketmail.com>; PWSCF Forum <pw_forum at pwscf.org> Sent: Wednesday, January 23, 2013 3:09 PM Subject: Re: [Pw_forum] Fail to predict semiconductor Dear Iwan, Do you know whether the experimentally known Ti doped ZnO contains ? ? ? cation vacancies? Good luck, Jos? Carlos El 23/01/2013 6:50, Iwan Darmadi escribi?: Dear all, > > > >I have calculated electronic structure of Ti doped ZnO in both GGA and GGA+U >scheme. Both scheme predicts Ti doped ZnO is metallic. In contrary, Ti doped >ZnO is well known as semiconductor experimentally. At first glance, I thought >it was local minimum problem of DFT+U (like FeO problem in Mr. Himmetoglu's >tutorial). Then I try to copy Mr. Himmetoglu's trick to override a "suspected" >fully occupied orbitals of Ti. Sadly, nothing change, ?it's still a metallic. > > > >Now, I am confused whether this is a really local minimum problem or intrinsic >limitation of DFT it self. > > > >Do anyone here have suggestions so I can get semiconductor Ti doped ZnO in the >calculation ? > > > >Ps. > >I have also attached my input and output file. > >*** > >Iwan Darmadi >?Undergrad.Student - Department of Physics > >?Universitas Indonesia > > > >_______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Jos? C. Conesa Instituto de Cat?lisis y Petroleoqu?mica, CSIC Marie Curie 2, Cantoblanco 28049 Madrid - Spain Tel. +34-915854766 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130123/d52c3607/attachment-0001.html ------------------------------ Message: 2 Date: Wed, 23 Jan 2013 15:53:37 -0500 (EST) From: Alexey Akimov <[email protected]> Subject: Re: [Pw_forum] Fail to predict semiconductor To: Iwan Darmadi <iwan_darmadi at rocketmail.com>,??? PWSCF Forum ??? <pw_forum at pwscf.org> Message-ID: ??? <963270321.555260.1358974417264.JavaMail.root at z.rochester.edu> Content-Type: text/plain; charset=utf-8 Dear Iwan, The pure DFT is known to underestimate the band gaps, eventually making semiconductor material to appear as a metal in your calculations. This problem arises because of the double-counting in exchange terms. The problem solved with the hybrid functionals, such as PBE0. The GGA approximation and even +U correction terms provide only small improvement over LDA. So this may not be enough to make your system to be semiconductor (computationally). To summarize,the problem is inherently with the DFT methododology. Good luck, Alexey ----- Original Message ----- From: "Iwan Darmadi" <[email protected]> To: "pw forum" <pw_forum at pwscf.org> Sent: Wednesday, January 23, 2013 12:50:35 AM Subject: [Pw_forum] Fail to predict semiconductor Dear all, I have calculated electronic structure of Ti doped ZnO in both GGA and GGA+U scheme. Both scheme predicts Ti doped ZnO is metallic. In contrary, Ti doped ZnO is well known as semiconductor experimentally. At first glance, I thought it was local minimum problem of DFT+U (like FeO problem in Mr. Himmetoglu's tutorial). Then I try to copy Mr. Himmetoglu's trick to override a "suspected" fully occupied orbitals of Ti. Sadly, nothing change, it's still a metallic. Now, I am confused whether this is a really local minimum problem or intrinsic limitation of DFT it self. Do anyone here have suggestions so I can get semiconductor Ti doped ZnO in the calculation ? Ps. I have also attached my input and output file. *** Iwan Darmadi Undergrad.Student - Department of Physics Universitas Indonesia _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Alexey V. Akimov Postdoctoral Research Associate Department of Chemistry University of Rochester aakimov at z.rochester.edu ------------------------------ Message: 3 Date: Wed, 23 Jan 2013 22:13:32 +0000 From: Filippo Spiga <[email protected]> Subject: Re: [Pw_forum] GPU-QE To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <F1C8B89E-6D8E-4E85-B327-F92C1F74AB1A at gmail.com> Content-Type: text/plain; charset="iso-8859-1" Dear Prasenjit, please subscribe the q-e-gpu mailing-list (link: http://qe-forge.org/mailman/listinfo/q-e-gpgpu ). I look very often that specific ML because it targets only the GPU package, it is the best place to talk and discuss about QE-GPU! Cheers, Filippo On Jan 23, 2013, at 3:09 AM, Prasenjit Ghosh <prasenjit.jnc at gmail.com> wrote: > Hello, > > Is there any documentation available regarding which features of QE-5.0.2 is > GPU enabled? > If so can anyone provide me with a link. > > With regards, > > Prasenjit > > -- > PRASENJIT GHOSH, > IISER Pune, > First floor, Central Tower, Sai Trinity Building > Garware Circle, Sutarwadi, Pashan > Pune, Maharashtra 411021, India > > Phone: +91 (20) 2590 8203 > Fax: +91 (20) 2589 9790 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Mr. Filippo SPIGA, M.Sc. http://filippospiga.me ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -------------- next part -------------- An HTML attachment was scrubbed... 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