-----Original Message----- From: [email protected] Sent: Sunday, March 03, 2013 4:30 PM To: pw_forum at pwscf.org Subject: Pw_forum Digest, Vol 69, Issue 3
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: Changing nr3 (Bramha Pandey) 2. Re: Changing nr3 (Paolo Giannozzi) 3. Re: Changing nr3 (Lorenzo Paulatto) 4. Phonon DOS problem (Jiayi Yan) 5. a band-gap problem (Marzieh Salimi) 6. wave function in r mesh and cube format (nazari at iasbs.ac.ir) ---------------------------------------------------------------------- Message: 1 Date: Sat, 2 Mar 2013 17:45:48 +0530 From: Bramha Pandey <[email protected]> Subject: Re: [Pw_forum] Changing nr3 To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <CAC2dNGHOP=0Zv9+=WKuq+DqNe=63mwe4xLUM=EtS-XU--ivL6w at mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" On Sat, Mar 2, 2013 at 4:01 PM, Varadharajan Srinivasan < varadharajan.srinivasan at gmail.com> wrote: > For instance, if I try the following input file : > &control > calculation = 'scf' > restart_mode='from_scratch', > prefix='si', > pseudo_dir = '/home/vardha/pseud', > outdir='/home/vardha/scr/' > nstep = 2000, > tprnfor=.true. > tstress=.true. > etot_conv_thr = 1.0d-8, > forc_conv_thr = 1.0d-4 > dt = 60.0 > / > &system > ibrav= 2, celldm(1) = 10.35, nat= 2, ntyp= 1, > ecutwfc= 20.0, > ecutrho=80.0, > nr3 = 28 > nr1, nr2 and nr3 are a three-dimensional FFT mesh and used all at a time. if you are not much interested in nr1 and nr2 put its default as 24 24 and set nr3=28. i.e nr1=24, nr2=24, nr3=28 , > ! occupations='smearing', smearing='marzari-vanderbilt',degauss=0.03 > / > &electrons > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.7 > conv_thr = 1.0d-10 > electron_maxstep = 300 > / > ATOMIC_SPECIES > Si 1.0 Si.pbe-NC_YK.UPF > ATOMIC_POSITIONS {crystal} > Si 0.000000000 0.000000000 0.0 > Si 0.250000000 0.250000000 0.25 > K_POINTS {AUTOMATIC} > 6 6 6 1 1 1 > > > > I get the following in the output (24 instead of the 28 that I ask > for) > > Dense grid: 3383 G-vectors FFT dimensions: ( 24, 24, 24) > > Largest allocated arrays est. size (Mb) dimensions > Kohn-Sham Wavefunctions 0.03 Mb ( 429, 4) > NL pseudopotentials 0.05 Mb ( 429, 8) > Each V/rho on FFT grid 0.21 Mb ( 13824) > Each G-vector array 0.03 Mb ( 3383) > G-vector shells 0.00 Mb ( 75) > Largest temporary arrays est. size (Mb) dimensions > Auxiliary wavefunctions 0.10 Mb ( 429, 16) > Each subspace H/S matrix 0.00 Mb ( 16, 16) > Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4) > Arrays for rho mixing 1.69 Mb ( 13824, 8) > > > Thanks and best regards, > Vardha. > > > > On Fri, Mar 1, 2013 at 9:17 PM, Paolo Giannozzi > <giannozz at democritos.it>wrote: > >> On Fri, 2013-03-01 at 20:18 +0530, Varadharajan Srinivasan wrote: >> > I am unable to set a value for the FFT grid parameter value nr3 in my >> > calculations. I am using espresso-5.0.3 (5.0.2 with the patch). The >> > code seems to ignore my settings given in the input file (in the >> > &system) section. >> >> please provide an example. The simple test I just tried works >> >> P. >> -- >> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130302/e2698775/attachment-0001.html ------------------------------ Message: 2 Date: Sat, 2 Mar 2013 12:42:32 +0100 From: Paolo Giannozzi <[email protected]> Subject: Re: [Pw_forum] Changing nr3 To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <201303021242.32583.giannozz at democritos.it> Content-Type: text/plain; charset="iso-8859-1" On Saturday 02 March 2013 11:31, Varadharajan Srinivasan wrote: > For instance, if I try the following input file : > [...] &system > ibrav= 2, celldm(1) = 10.35, nat= 2, ntyp= 1, > ecutwfc= 20.0, > ecutrho=80.0, > nr3 = 28 [...] > I get the following in the output (24 instead of the 28 that I ask > for) > > Dense grid: 3383 G-vectors FFT dimensions: ( 24, 24, 24) you have to set all three FFT dimensions, not just one. See Modules/griddim.f90, subroutine realspace_grids_init. By the way, in your case the system has three crystal axis of the same length. You shouldn't set them to different FFT dimensions. While the main code should still work, there will be at least some cases in which symmetrization will not work if the FFT grid breaks the symmetry of the crystal. P. --- Paolo Giannozzi, IOM-Democritos and DCFA, Univ. Udine ------------------------------ Message: 3 Date: Sat, 2 Mar 2013 14:08:53 +0100 From: Lorenzo Paulatto <[email protected]> Subject: Re: [Pw_forum] Changing nr3 To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <CAG+GtJfXpTo_1gHYdpcd-fmZ2eaGcN7SdFd_gk=fq3tBkzXfpA at mail.gmail.com> Content-Type: text/plain; charset=ISO-8859-1 You must set all the three dimensions: nr1, nr2 and nr3 for your setting to be taken in account. In the most recent versions of the code there is a warning in the output if you specify only one of the dimensions, I'll add a comment in the manual too. best regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 ------------------------------ Message: 4 Date: Sat, 2 Mar 2013 20:10:45 -0600 From: Jiayi Yan <[email protected]> Subject: [Pw_forum] Phonon DOS problem To: pw_forum at pwscf.org Message-ID: <CALsg_2UHuHDBfnH-r96+9CkcprG3xtTTcRBBwwFVhtCJp5OQTA at mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" Dear all, I was calculating the phonon DOS of a 4-atom triclinic cell. I got the force constant file (nb222.fc) from q2r.x, as attached. But when I was trying to use matdyn.x to get phonon DOS, an error message showed up: forrtl: severe (64): input conversion error, unit 1, file (...my filepath...)/nb222.fc This didn't happen for my 1-atom BCC cell calculations. Does this problem have to do with number of atoms or cell shape? Your ideas are appreciated. Thank you. Sincerely, Jiayi Yan -- Jiayi Yan Graduate student, Dept. of Materials Science & Engineering Northwestern University 2220 Campus Dr, Cook Hall 2032 Evanston, Illinois 60208-3108, U.S.A -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130302/72b383db/attachment-0001.html -------------- next part -------------- A non-text attachment was scrubbed... Name: nb222.fc Type: application/octet-stream Size: 40970 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130302/72b383db/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: phdos.in Type: application/octet-stream Size: 121 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130302/72b383db/attachment-0003.obj ------------------------------ Message: 5 Date: Sun, 3 Mar 2013 07:01:23 +0000 (GMT) From: Marzieh Salimi <[email protected]> Subject: [Pw_forum] a band-gap problem To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> Message-ID: <1362294083.6877.YahooMailNeo at web171903.mail.ir2.yahoo.com> Content-Type: text/plain; charset="utf-8" Hello I am investigating structural and electronic properties of AgSbTe2. AgSbTe2 is a narrow-gap semiconductor. But LDA calculations show that it is a semimetal and there is no gap in band structure. So that, I used LDA+u calculation but the band-gap problem was not solved and again there was no band gap. In a paper, the problem was corrected by sx-LDA. Can I use sx-LDA by quantum espresso? And if not, how can I correct band gap problem using quantum espresso? thank you -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130303/62c78595/attachment-0001.html ------------------------------ Message: 6 Date: Sun, 3 Mar 2013 12:12:34 +0330 From: [email protected] Subject: [Pw_forum] wave function in r mesh and cube format To: "PWSCF Forum" <pw_forum at pwscf.org> Message-ID: <85df279d43b0fb4b83a1076f160a21c5.squirrel at mail.iasbs.ac.ir> Content-Type: text/plain; charset="utf-8" Dear All, ?I nead wave function in r mesh and cube format.?Where can I start for obtaining it? ?Regards Fariba Nazari IASBS -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- An HTML attachment was scrubbed... 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