[Pw_forum] Error:too many bands are not converged
I alse change the k-point mesh from 6 6 6 to 4 4 4. all best -- ?? ?94? Email:lifei.chn at mail.nankai.edu.cn QQ:155192560 MSN:lifei.chn at hotmail.com === 2009-03-17
[Pw_forum] Error:too many bands are not converged
Dear PWSCF users, I have done some structure optimization calculations using ecutwfc=25, ecutrho=200 and mixing_ndim = 16 successfully. But when I increase the parameters ecutwfc=30 and ecut=240 and mixing_ndim=8, I got a lot of "c_bands: 10 eigenvalues not converged" warnings, even "too many bands are not converged" errors. I searched the old pw_forum articles and find little things about this. so I want to know the change of which parameters lead to this problem? hoping your kindly reply. all best -- ?? ?94? Email:lifei.chn at mail.nankai.edu.cn QQ:155192560 MSN:lifei.chn at hotmail.com === 2009-03-17
[Pw_forum] USPP
> Dear Prithwish, during next week, I will add to the pseudopotential library (http://www.pwscf.org/pseudo.htm) the Ce pseudopotential we used to study cerium-oxide. As you know, in general, compounds based on rare earths may display quite intriguing properties and our pseudo has not been tested for systems other than cerias. You can refer to me if you have specific questions, I will be happy to contribute as far as I can. Yours sincerely, Stefano Dear all, Quite a long time ago, the above message was posted regarding Ce pseudopotential. Is anyone of you having an LDA version of the Ce pseudo which takes f-electron in account? Looking forward to your kind reply. regards, S. K. Saha JNCASR Bangalore 560012
[Pw_forum] surface calculations
something like an autotool for data processing or paper writing ? On Tue, Mar 17, 2009 at 5:54 PM, Giuseppe Mattioli < giuseppe.mattioli at mlib.ism.cnr.it> wrote: > Sorry, anything else? > > On Tuesday 17 March 2009 10:52:34 Giuseppe Mattioli wrote: > > > Nothing else? > > > > > > On Tuesday 17 March 2009 09:07:08 isaac motochi wrote: > > > > Dear all, > > > > I wish to get help in setting up a script that can be used in modeling > a > > > > diamond (111) surface upto 5bilayers. I will also appreciate the script > > > > can be sent to my address ismotochi at gmail.com so that I can view it > with > > > > xcrysden. > > > > > > > > regards > > > > > > > > Motochi > > -- > > > > - Article premier - Les hommes naissent et demeurent > > libres et ?gaux en droits. Les distinctions sociales > > ne peuvent ?tre fond?es que sur l'utilit? commune > > - Article 2 - Le but de toute association politique > > est la conservation des droits naturels et > > imprescriptibles de l'homme. Ces droits sont la libert?, > > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > > > > Giuseppe Mattioli > > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > > v. Salaria Km 29,300 - C.P. 10 > > I 00016 - Monterotondo Stazione (RM) > > Tel + 39 06 90672836 - Fax +39 06 90672316 > > E-mail: > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090317/6b41685c/attachment.htm
[Pw_forum] Error:too many bands are not converged
idoldog wrote: > i can get a successful calculation using a large mixing_beta=16 but for > mixing_beta=8 it failed. really? mixing_beta typically is between 0.1 and 0.7 > i always meet a situation that jobs still run but it didn't output > informations > and modify the data in out directory (just like endless loops) when i use > david > diagonalization. that might be caused by poor resources. for cg > diagonalization, > everything is OK. please provide a test job -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] new unit-cell volume in variable cell relaxation
Eduardo Ariel Menendez Proupin wrote: > However, when cell_dynamics='bfgs' the cell volume is not reported (pw.x > of version 4.0.4 ). it works in the cvs version > I see in the text that bfgs is still experimental. If interesting for > debugging the code, I can supply an input case where the relaxation fails please! P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] surface calculations
On Tue, 17 Mar 2009 19:19:05 +0800 lan haiping wrote: > something like an autotool for data processing or paper writing ? Automatic acceptance by Nature referees would also be good. Thank you. -- Miguel Mart?nez Canales Condensed Matter Physics Dpt. UPV/EHU Faculty of Science and Technology Apdo. 644 48080 Bilbao (Spain) Fax: +34 94 601 3500 Tlf: +34 94 601 5326 "If you have an apple and I have an apple and we exchange these apples then you and I will still each have one apple. But if you have an idea and I have an idea and we exchange these ideas, then each of us will have two ideas." George Bernard Shaw
[Pw_forum] ussp files
Dear all, Is anybody using pseudopotential files of LDA (USSP) for Mn and Cr?? If possible kindly share. thanks artee -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090317/c5085de5/attachment.htm
[Pw_forum] surface calculations
Sorry, anything else? On Tuesday 17 March 2009 10:52:34 Giuseppe Mattioli wrote: > Nothing else? > > On Tuesday 17 March 2009 09:07:08 isaac motochi wrote: > > Dear all, > > I wish to get help in setting up a script that can be used in modeling a > > diamond (111) surface upto 5bilayers. I will also appreciate the script > > can be sent to my address ismotochi at gmail.com so that I can view it with > > xcrysden. > > > > regards > > > > Motochi -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00016 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090317/136f65d3/attachment-0001.htm
[Pw_forum] surface calculations
Nothing else? On Tuesday 17 March 2009 09:07:08 isaac motochi wrote: > Dear all, > I wish to get help in setting up a script that can be used in modeling a > diamond (111) surface upto 5bilayers. I will also appreciate the script can > be sent to my address ismotochi at gmail.com so that I can view it with > xcrysden. > > regards > > Motochi -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00016 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090317/7facedab/attachment.htm
[Pw_forum] ussp files
Dear Artee. First, please provide always your affiliation. If you need some USPP, try to generate and test it! It is not so difficult and you can learn so much about your working tools. I'm keen (!) on Vanderbilt USPP generation code... You can find it at http://www.physics.rutgers.edu/~dhv/uspp/ Of course, you can also try the analogous QE tool (look at your QE/atomic_doc/ directory). You can use the headers of some available PBE or PW91 pseudo to generate your own LDA one. Yours Giuseppe On Tuesday 17 March 2009 07:30:34 artee sharma wrote: > Dear all, >Is anybody using pseudopotential files of LDA (USSP) for Mn and Cr?? If > possible kindly share. > > thanks > artee -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00016 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090317/72386960/attachment.htm
[Pw_forum] new unit-cell volume in variable cell relaxation
Hi, When doing variable cell relaxation it is useful to have the current volume of the variable cell. This is reported in the output when cell_dynamics='damp-w', e.g. in a line as the following new unit-cell volume = 3705.0385 (a.u.)^3 However, when cell_dynamics='bfgs' the cell volume is not reported (pw.x of version 4.0.4 ). I see in the text that bfgs is still experimental. If interesting for debuging the code, I can supply an input case where the relaxation fails . In this case, in the 3rd bfgs step, WARNING: integrated charge= 140.52433035, expected= 288. %% from electrons : error # 1 charge is wrong I suspect the bgfs made drastic change and the electronic calculation went crazy. With damped dynamics it works smoothly. Best regards -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090317/a080586c/attachment.htm
[Pw_forum] How to get the interatomic force constant tensor?
Dear all: ?? Following the example 06, alas444.fc has been got. Would somebody give me some explaination about this file? And customarily, the IFC matrix is [ K11? K12? K13?... K1N ] [ K21? K22? K23 ... K2N ] [ ???...?? ] [ KN1? KN2? KN3 ...KNN] How to transform this?IFC in?this file to the?above form? Best wishes, lijin
[Pw_forum] LDA+U
Mansoureh Pashangpour wrote: > Dear all > I would like to obtain phonon frequencies for Cd(OH)2 by LDA+U .But the > code didn't work with LDA+U for phonon calculation and Please have a look at this recent post by Matteo Cococcioni: http://www.democritos.it/pipermail/pw_forum/2009-January/011367.html > I just found the frequencies by LDA. Is there any way to obtain these > frequencies by LDA+U? In the meantime I think you can still use the old, dear frozen phonon method... > Which physical properties can be obtain by PWscf with LDA+U except DOS > and Bandstructure? Forces and stress should work as well. HTH GS > Thanks > Pashangpour > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | |via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o o
[Pw_forum] surface calculations
Dear all, I wish to get help in setting up a script that can be used in modeling a diamond (111) surface upto 5bilayers. I will also appreciate the script can be sent to my address ismotochi at gmail.com so that I can view it with xcrysden. regards Motochi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090317/d9d41d42/attachment.htm
[Pw_forum] where is the instructions for dynmat.x
Thank you for your help I'll check it immediately. vega On Mon, Mar 16, 2009 at 11:05 PM, Yan wrote: > > > On 2009/03/16 Monday 22:51:24 vega lew wrote: > > I have searched the readme file under the /espresso-4.0.3/example/ with > the > > keyword 'dynmat.x'. but nothing found. > > > bash-3.2$ grep dynmat.x */run_example > example09/run_example:DYNMAT_COMMAND=" $BIN_DIR/dynmat.x" > example09/run_example:$ECHO " running dynmat.x as: $DYNMAT_COMMAND" > > "dynmat.x" appears in example09/run_example. > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- == Vega Lew ( weijia liu) PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China ** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China ** -- next part ------ An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090317/97698e39/attachment.htm
[Pw_forum] where is the instructions for dynmat.x
On 2009/03/16 Monday 22:51:24 vega lew wrote: > I have searched the readme file under the /espresso-4.0.3/example/ with the > keyword 'dynmat.x'. but nothing found. bash-3.2$ grep dynmat.x */run_example example09/run_example:DYNMAT_COMMAND=" $BIN_DIR/dynmat.x" example09/run_example:$ECHO " running dynmat.x as: $DYNMAT_COMMAND" "dynmat.x" appears in example09/run_example. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090316/9fdbb491/attachment.htm
