[Pw_forum] about cpu utilization ratio

0871 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/20081208/8c4981f0/attachment-0001.htm

[Pw_forum] about cpu utilization ratio

! Best Wishes Q J Wang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081208/7cf68b41/attachment.htm

[Pw_forum] How can I remove the dots on the lines in a band structure picture plotted by plotband.x?

rum 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/20081208/8b5e06c9/attachment.htm

[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.

tp://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/20081208/94d027df/attachment-0001.htm

[Pw_forum] How can I remove the dots on the lines in a band structure picture plotted by plotband.x?

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[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.

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/20081208/8992817e/attachment.htm

[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.

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[Pw_forum] How can I remove the dots on the lines in a band structure picture plotted by plotband.x?

On Dec 8, 2008, at 11:50 , lzh-ming wrote: > I have a band structure picture, using plotband.x. But I want to > remove the dots on the lines, how can I make it? These dots > correspond to the k-points I used for calculations. in the postscript output? remove/comment the lines containing

[Pw_forum] Interprution of running pw.x

On Dec 8, 2008, at 13:58 , loc duong ding wrote: > I get a strange error when running pw.x. The error is: [...] > mpiexec_master: mpd_uncaught_except_tb handling this falls into the category "strange MPI errors". There are explanations in the user guide and in the faq. Paolo --- Paolo

[Pw_forum] example03

On Dec 8, 2008, at 15:05 , fereydoon khazali wrote: > Al is fcc but in example03 seems to be bcc. why? examples are not meant to be realistic P. --- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] Interprution of running pw.x (CRASH file)

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[Pw_forum] specify correct q-point grid!

Dear Max, > IF (dos) THEN > IF (nk1 < 1 .OR. nk2 < 1 .OR. nk3 < 1) > & CALL errore ('matdyn','specify correct q-point grid!',1) You correctly noticed that the error is due these lines. Because of that integration of DOS is done using the tetrahedra method, so, there will be at least 1

[Pw_forum] calculation error about example12

Hi, Another puzzle about example12 when I calculate the transmission of Al-wire, the last several lines of out-file is just as follows: E-Ef(ev), T(x2 spins) =0.250 4.000 %% from gep_x : error #

[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.

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[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.

On 12/8/08, vega lew wrote: > Dear sir, > > I used XCrySDen-1.4.1bin-static. Is this the latest version? If not, could > you please give me the link to it? how about checking the xcrysden homepage? it is a simple as that. in this case you'd find: http://www.xcrysden.org/News.html#dec05-2008

[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.

On Mon, 2008-12-08 at 17:45 +0800, vega lew wrote: > Dear sir, > > I used XCrySDen-1.4.1bin-static. Is this the latest version? If not, > could you please give me the link to it? http://www.xcrysden.org/Download.html In particular:

[Pw_forum] calculation error about example12

On Dec 8, 2008, at 5:53 , Weiguang Chen wrote: > from gep_x : error #38 > error on zggev > > the input files of example12 is right or not of course it is. > and is there any tricks about transmission calculation? you need a working lapack library. Apparently yours doesn't

[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.

On Dec 8, 2008, at 5:22 , vega lew wrote: > When I want to visualize the process of the relaxation, I found > only last / initial configuration displayed. I can't visualize the > output file step by step. > Did anyone encounter the same problem using 4.0.3 version of QE? did you try with a

[Pw_forum] calculation error about example12

Dear Chenweiguang, The input file of example 12 is correct, at least in the version i am using. I could run the example perfectly in version 4.0.1. Which version are you using? Can you run any other examples? Cheers, Manoj On Mon, 8 Dec 2008, Weiguang Chen wrote: > Hi, > > Another puzzle

[Pw_forum] example03

Dear Fereydoon, Why dou you think Al is bcc in example03? What is your argument for this? In this example A(001) slab with tetragonal (ibrav=6) symmetry is examined. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Theoretical Physics

[Pw_forum] example03

dear all Al is fcc but in example03 seems to be bcc. why? F. kh Azad univ. of omidieh , iran -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081208/4aa602be/attachment.htm

[Pw_forum] Interprution of running pw.x

Dear, I?get a strange error when running pw.x. The error is: ?total energy? =? -313.00559496 Ry Harris-Foulkes estimate?? =? -314.62641196 Ry estimated scf accuracy??? http://www.democritos.it/pipermail/pw_forum/attachments/20081208/9adf8f04/attachment.htm