[Pw_forum] about cpu utilization ratio
Hi, Just with this limited information , no conclusion can be reached. Without definite works you carried out, no one can give you suggestion or solution. regards 2008/12/8 wangqj1 > > Dear all > My comupter configure as following: > cpu:Intel Q9550 > memory: ddr2-1066 > mainboard:P5Q-PRO > But when it works ,I find the %cpu is only about 67% of all the cups ,the > max is only 75% ,I want to know why the %cpu is so low ? > Any advice will be appreciated ! > Best Wishes > Q J Wang > > > -- > ? <http://www.yeah.net> > ___ > 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/20081208/8c4981f0/attachment-0001.htm
[Pw_forum] about cpu utilization ratio
Dear all My comupter configure as following: cpu:Intel Q9550 memory: ddr2-1066 mainboard:P5Q-PRO But when it works ,I find the %cpu is only about 67% of all the cups ,the max is only 75% ,I want to know why the %cpu is so low ? Any advice will be appreciated ! 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?
Hi, Repeatedly submit your question is not a good idea to solve your problem. If you are not farmilar with gnuplot , what i can suggest you is to draw your bands with other tools, such as origin , xmgrace et al. best 2008/12/8 lzh-ming > Dear all, > Please help me fix this problem, Thanks very much. > 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. > Thanks very much! > Best wishes! > > li-ming-fan > > > -- > Institute of Theoretical Physics, > Lanzhou University, Gansu, China, > > > -- > [??] 2008??? <http://popme.163.com/link/003985_1010_7027.html> > ___ > 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/20081208/8b5e06c9/attachment.htm
[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.
Hi, Tone, is there any built package for x86-32 configuration ? i checked it before , and didnot find. it seems i have some problems to build from sourecode. Best, Hai-Ping On Mon, Dec 8, 2008 at 5:51 PM, Tone Kokalj wrote: > 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: > > http://www.xcrysden.org/download/xc-1.5.17-linux_x86_64-semishared.tar.gz > > > Regards, Tone > -- > Tone Kokalj > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: > +386-1-477-3523 // fax:+386-1-477-3822) > > ___ > 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/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?
Dear all, Please help me fix this problem, Thanks very much. 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. Thanks very much! Best wishes! li-ming-fan -- Institute of Theoretical Physics, Lanzhou University, Gansu, China, -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081208/c19fd01e/attachment.htm
[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.
Thank you all. I'll try it immediately. vega On Mon, Dec 8, 2008 at 5:53 PM, Axel Kohlmeyer wrote: > 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 > > which will answer your question. > > axel. > > > > > thank you for reading. > > > > vega > > > > On Mon, Dec 8, 2008 at 4:50 PM, Paolo Giannozzi > > wrote: > > > >> > >> 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 more recent version of xcrysden? > >> > >> Paolo > >> --- > >> Paolo Giannozzi, Democritos and University of Udine, Italy > >> > >> > >> ___ > >> 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 > > > ** > > > > > -- > === > Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu > Center for Molecular Modeling -- University of Pennsylvania > Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 > tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 > === > If you make something idiot-proof, the universe creates a better idiot. > ___ > 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/20081208/8992817e/attachment.htm
[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.
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? thank you for reading. vega On Mon, Dec 8, 2008 at 4:50 PM, Paolo Giannozzi wrote: > > 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 more recent version of xcrysden? > > Paolo > --- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > ___ > 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/20081208/dda5f48b/attachment.htm
[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 "dot"; or else, comment in the fortran file the line writing "dot", recompile, re-run Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
[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 Giannozzi, Democritos and University of Udine, Italy
[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)
Dear, The CRASH file content of the error is: %% task # 7 from pzpotrf : error # 68 problems computing cholesky decomposition %%? %% task # 7 from pzpotrf : error # 55 problems computing cholesky decomposition %% Best regards, Loc Duong Dinh SAINT, Sungkyunkwan University, South Korean. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081208/db72178c/attachment.htm
[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 tetrahedron with 4 points (vertexes).
> ntetra = 6 * nk1 * nk2 * nk3
This line (total number of tetrahedra) is due to the improved tetrahedra method
by Bl\"ochl. You can find more in the original paper.
> nq1=3, nq2=3, nq3=2( in elph.in )
This q-points are not connected to DOS calculations in matdyn.x, they are for
dynamical matrices D_{a,b}^{i,j}(q) calculations which then used to perform FFT
to get real space F_{a,b}^{i,j}(R) force constants matrix.
You should use nk1,nk2,nk3 keywords in matdyn.in file for DOS calculations. By
the way, most likely you did not specify these keywords which are zeros by
default. Namely this one is stated in the abovementioned error.
Hope this helps,
Bests,
Eyvaz.
---
Prof. Eyvaz Isaev,
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
Russia,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
Sweden
Condensed Matter Theory Group, Uppsala University, Sweden
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
--- On Mon, 12/8/08, ? ?? wrote:
> From: ? ??
> Subject: [Pw_forum] specify correct q-point grid!
> To: "Pwscf"
> Date: Monday, December 8, 2008, 10:04 PM
> Dear forum's members,
>
> I do an el-ph calculation.
> The error message is
>
> %%
> task # 0
> from matdyn : error # 1
> specify correct q-point grid!
>
> %%
>
> So I examine the espresso-4.0.3/PH/matdyn.f90
> ...
> IF (dos) THEN
> IF (nk1 < 1 .OR. nk2 < 1 .OR. nk3 < 1)
> &
> CALL errore ('matdyn','specify
> correct q-point grid!',1)
> ntetra = 6 * nk1 * nk2 * nk3
> ...
>
> And I set
>
> K_POINTS {automatic}
> 12 12 8 0 0 0 ( in scf.in )
>
> nq1=3, nq2=3, nq3=2( in elph.in )
>
> I don't know why that error message show up and how to
> solve it ?
>
> Thanks in advance
> Max
> Candidate of PhD
> Physics department, National Taiwan University, Taipei,
> Taiwan
>
>
> P.S. cat *.dyn0
>
>3 3 2
>6
>0.000E+00 0.000E+00
> 0.000E+00
>0.000E+00 0.000E+00
> -0.337153960894342E+00
>0.000E+00 0.338170830884862E+00
> 0.000E+00
>0.000E+00 0.338170830884862E+00
> -0.337153960894342E+00
>0.338170830884862E+00 0.338170830884862E+00
> 0.000E+00
>0.338170830884862E+00 0.338170830884862E+00
> -0.337153960894342E+00
>
>
>
>
>
>
> __
> ?Yahoo!??2.0?
> http://tw.mg0.mail.yahoo.com/dc/landing
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
[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 #38 error on zggev %% stopping ... p0_24174: p4_error: : 0 the input files of example12 is right or not , and is there any tricks about transmission calculation? Thanks very much -- Best Wishes ChenWeiguang # Chen, Weiguang # #Postgraduate, Ph. D # 75 University Road, Physics Buliding # 218 # School of Physics & Engineering # Zhengzhou University # Zhengzhou, Henan 450052 CHINA # # Tel: 86-13203730117 # E-mail:chenweiguang82 at gmail.com; #chenweiguang82 at qq.com #**
[Pw_forum] I can't view the output file of relax calculation using Xcrysden step by step.
Dear all, 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? vega -- == 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/20081208/048a0514/attachment.htm
[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 which will answer your question. axel. > > thank you for reading. > > vega > > On Mon, Dec 8, 2008 at 4:50 PM, Paolo Giannozzi > wrote: > >> >> 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 more recent version of xcrysden? >> >> Paolo >> --- >> Paolo Giannozzi, Democritos and University of Udine, Italy >> >> >> ___ >> 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 > ** > -- === Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 === If you make something idiot-proof, the universe creates a better idiot.
[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: http://www.xcrysden.org/download/xc-1.5.17-linux_x86_64-semishared.tar.gz Regards, Tone -- Tone Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822)
[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 work very well, at least for that particular routine 'zggev' Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
[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 more recent version of xcrysden? Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
[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 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 #38 > > error on zggev > > > %% > > > > stopping ... > > p0_24174: p4_error: : 0 > > the input files of example12 is right or not , and is there any > tricks about transmission calculation? > > Thanks very much > > -- > Best Wishes > ChenWeiguang > > > # Chen, Weiguang > # > #Postgraduate, Ph. D > # 75 University Road, Physics Buliding # 218 > # School of Physics & Engineering > # Zhengzhou University > # Zhengzhou, Henan 450052 CHINA > # > # Tel: 86-13203730117 > # E-mail:chenweiguang82 at gmail.com; > #chenweiguang82 at qq.com > #** > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[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 Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Mon, 12/8/08, fereydoon khazali wrote: > From: fereydoon khazali > Subject: [Pw_forum] example03 > To: pw_forum at pwscf.org > Date: Monday, December 8, 2008, 5:05 PM > dear all > Al is fcc but in example03 seems to be bcc. why? > F. kh > Azad univ. of omidieh , iran > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
[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
