Hi Stefano,<br>
<br>
My nband value is 122 as my total number of atoms are 66 .of which 21
Hydrogen.And if I remove the option nelup and neldw, I got it as "too
many bands are not converged" thus I increased my vaccum, however it
still remains the same.<br>
<br>
Thanks<br>
S<br><br><div><span class="gmail_quote">On 9/11/09, <b class="gmail_sendername"><a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a></b> <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Send Pw_forum mailing list submissions to<br> <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br> <br> To subscribe or unsubscribe via the World Wide Web, visit<br> <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
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<br> When replying, please edit your Subject line so it is more specific<br> than "Re: Contents of Pw_forum digest..."<br> <br> <br> Today's Topics:<br> <br> 1. Re: problem with charge density with xcrysden<br>
(Stefano de Gironcoli)<br> 2. [Fwd: Re: problem with charge density with xcrysden]<br> (Gabriele Sclauzero)<br> 3. Re: input file for isolated atom (Paolo Giannozzi)<br> 4. K Points and Band structures (Shaptrishi Sharma)<br>
5. Re: K Points and Band structures (Lorenzo Paulatto)<br> 6. Re: K Points and Band structures (Stefano de Gironcoli)<br> 7. Problem in spin polarisation (Shaptrishi Sharma)<br> 8. Re: Problem in spin polarisation (Stefano de Gironcoli)<br>
9. Re: Problem in spin polarisation (Duy Le)<br> 10. Re: Problem in spin polarisation (Stefano de Gironcoli)<br> 11. Re: Problem in spin polarisation (Paolo Giannozzi)<br> 12. The low usage of CUPs (wangqj1)<br> <br>
<br> ----------------------------------------------------------------------<br> <br> Message: 1<br> Date: Fri, 11 Sep 2009 11:57:37 +0200<br> From: Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br>
Subject: Re: [Pw_forum] problem with charge density with xcrysden<br> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:4AAA1F11.3000805@sissa.it">4AAA1F11.3000805@sissa.it</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br> <br> dear Dev Sharma<br> the xsf file with the DATAGRID field IS NOT the output of pp.x!<br> Rather its name needs to be specified in variable fileout in the &plot<br>
namelist of your <a href="http://density.in">density.in</a> input<br> Please read the documentation of pp.x code for the meaning of the<br> other variables.<br> HTH<br> <br> Stefano de Gironcoli - SISSA and DEMOCRITOS<br>
<br> dev sharma wrote:<br> > hi 2 all,<br> > I am trying to plot the charge density with the XCrysden, but when i<br> > am opening's XSF(file--> open structure--> open XSF(xcryden structure<br> > file)) file , generated by my calculations, it is showing the<br>
> structure of my system. And i am not getting the option tools--><br> > DATA GRID as ready. Please help or advice ?? Thankful to all of you.<br> > What i did is listed below.<br> > I run my input file with command<br>
> /home/physics/espresso-4.0.2/bin/pp.x <density.inp> density.xsf<br> > and inputs of <a href="http://density.in">density.in</a> <<a href="http://density.in">http://density.in</a>> are<br> > &inputpp<br>
> prefix = 'yvo'<br> > outdir = '/home/physics/work/yvo/temp/',<br> > filplot = 'yvocharge'<br> > plot_num= 0<br> > /<br> > &plot<br> > nfile = 1<br> > filepp(1) = 'yvocharge'<br>
> weight(1) = 1.0<br> > iflag = 3<br> > output_format = 5,<br> > /<br> ><br> > with regards,<br> > Dev Sharma,<br> > University of Delhi,<br> > ------------------------------------------------------------------------<br>
><br> > _______________________________________________<br> > Pw_forum mailing list<br> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br> <br> <br> <br> ------------------------------<br> <br> Message: 2<br> Date: Fri, 11 Sep 2009 13:42:19 +0200<br> From: Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br> Subject: [Pw_forum] [Fwd: Re: problem with charge density with<br>
xcrysden]<br> To: PWscf Mailing List <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:4AAA379B.4070804@sissa.it">4AAA379B.4070804@sissa.it</a>><br> Content-Type: text/plain; charset=iso-8859-1; format=flowed<br>
<br> Forwarding e-mail from Emine. So I guess it may be a compatibility issue.<br> <br> GS<br> <br> -------- Original Message --------<br> Subject: Re: [Pw_forum] problem with charge density with xcrysden<br> Date: Fri, 11 Sep 2009 03:50:17 -0700 (PDT)<br>
From: e kb <<a href="mailto:eminekb@yahoo.com">eminekb@yahoo.com</a>><br> To: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a><br> <br> <br> <br> <br> The old version of xcrysden that i had didnt work with this line :<br>
> DATAGRID_3D_UNKNOWN<br> but with this one:<br> > BEGIN_DATAGRID_3D_UNKNOWN<br> <br> I am not up to date on this but you can check it.<br> emine kucukbenli, SISSA, Italy<br> <br> <br> <br> --<br> <br> <br> o ------------------------------------------------ o<br>
| Gabriele Sclauzero, PhD
Student |<br>
| c/o: SISSA & CNR-INFM
Democritos, |<br> | via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email:
<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>
|<br> | phone: +39 040 3787
511 |<br>
| skype:
gurlonotturno
|<br> o ------------------------------------------------ o<br> <br> <br> ------------------------------<br> <br> Message: 3<br> Date: Fri, 11 Sep 2009 13:44:13 +0200<br> From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] input file for isolated atom<br> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:8F9E43BE-144C-4B5B-B984-327C99F59649@democritos.it">8F9E43BE-144C-4B5B-B984-327C99F59649@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; format=flowed<br> <br> <br> On Sep 11, 2009, at 10:36 , Prasenjit Ghosh wrote:<br> <br> > (a) while doing calculations for any zero dimensions<br> > you should always set nosym =.true.<br>
<br> for Gamma-point calculations it shouldn't make any<br> difference<br> <br> P.<br> ---<br> Paolo Giannozzi, Dept of Physics, University of Udine<br> via delle Scienze 208, 33100 Udine, Italy<br> Phone +39-0432-558216, fax +39-0432-558222<br>
<br> <br> <br> <br> <br> ------------------------------<br> <br> Message: 4<br> Date: Fri, 11 Sep 2009 12:45:43 +0100<br> From: Shaptrishi Sharma <<a href="mailto:sh.shapt@gmail.com">sh.shapt@gmail.com</a>><br> Subject: [Pw_forum] K Points and Band structures<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br> Message-ID:<br> <<a href="mailto:a8a0c4080909110445j1699c8d7hccc7aeb11d00be5b@mail.gmail.com">a8a0c4080909110445j1699c8d7hccc7aeb11d00be5b@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br> <br> Hi QEs users,<br> <br> Can anybody please help me in understanding what are the k points ?? I have<br> read books a lot but its difficult to understand.<br>
<br> And also how do we choose k points while performing a band structure<br> calculation in quantum espresso when we are having 330 atoms.<br> <br> Thanks<br> <br> S<br> -------------- next part --------------<br> An HTML attachment was scrubbed...<br>
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<br> Message: 5<br> Date: Fri, 11 Sep 2009 13:58:19 +0200<br> From: "Lorenzo Paulatto" <<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>><br> Subject: Re: [Pw_forum] K Points and Band structures<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <op.uz3cvhgda8x26q@paulax><br> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<br> <br>
In data 11 settembre 2009 alle ore 13:45:43, Shaptrishi Sharma<br> <<a href="mailto:sh.shapt@gmail.com">sh.shapt@gmail.com</a>> ha scritto:<br> <br> > Can anybody please help me in understanding what are the k points ?? I<br>
> have read books a lot but its difficult to understand.<br> <br> They are eigenvalues of the translation operator, T(R) where<br> R=n1*a1+n2*a2+n3*a3; a1,a2,a3 are the cell basis vectors and n1,n2,n3<br> integer numbers. The eigenvectors are, of course, the Bloch wavefunctions.<br>
<br> Because the hamiltonian is periodic it commutes with the translation<br> operator, you can diagonalize both the hamiltonian and the translation<br> operator at the same time. As a consequence each Bloch wavefunction has a<br>
well-defined energy (hamiltonian's eigenvalue) and k-point (translation<br> eigenvalue). Using both eigenvalues you can classify the states without<br> ambiguity, except where the bands cross.<br> <br> > And also how do we choose k points while performing a band structure<br>
> calculation in quantum espresso when we are having 330 atoms.<br> <br> It does not depend on the number of atoms.<br> <br> You have to test the convergence at fixed smearing. E.g. you choose a<br> smearing that's small enough for you, than you increase the number of<br>
k-points until total energy converges. You may then try again for a<br> smaller/larger smearing and see if the results are consistent.<br> <br> I would advise starting with a smaller system, it would take ages to do it<br>
on 330 atoms. Keep in mind that the number of k-points needed for an<br> accurate sampling is directly proportional to the size of the Brillouin<br> zone, hence inversely proportional to the size of the cell.<br> <br> E.g. if you estimate that 6x6x6 k-points converge a certain calculation<br>
than 3x3x3 k-points will be converge a 2x2x2 supercell to exactly the same<br> level.<br> <br> Best regards<br> <br> <br> --<br> Lorenzo Paulatto<br> SISSA & DEMOCRITOS (Trieste)<br> phone: +39 040 3787 511<br> skype: paulatz<br>
www: <a href="http://people.sissa.it/~paulatto/">http://people.sissa.it/~paulatto/</a><br> <br> *** save italian brains ***<br> <a href="http://saveitalianbrains.wordpress.com/">http://saveitalianbrains.wordpress.com/</a><br>
<br> <br> ------------------------------<br> <br> Message: 6<br> Date: Fri, 11 Sep 2009 13:59:05 +0200<br> From: Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br> Subject: Re: [Pw_forum] K Points and Band structures<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:4AAA3B89.9020002@sissa.it">4AAA3B89.9020002@sissa.it</a>><br> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br> Shaptrishi Sharma wrote:<br> > Hi QEs users,<br> ><br> > Can anybody please help me in understanding what are the k points ?? I<br> > have read books a lot but its difficult to understand.<br> Please ask to any solid state physicist nearby.<br>
<br> > And also how do we choose k points while performing a band structure<br> > calculation in quantum espresso when we are having 330 atoms.<br> If you still have QE specific doubts after you have understood Bloch<br>
theorem, Real and Reciprocal Space lattices, Brilloun Zone and the like<br> please formulate them again, trying to be specific.<br> > Thanks<br> > S<br> Please provide your affilaition.<br> <br> Best regards,<br> <br>
Stefano de Gironcoli - SISSA and DEMOCRITOS<br> <br> > ------------------------------------------------------------------------<br> ><br> > _______________________________________________<br> > Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br> ><br> <br> <br> <br> ------------------------------<br>
<br> Message: 7<br> Date: Fri, 11 Sep 2009 13:04:08 +0100<br> From: Shaptrishi Sharma <<a href="mailto:sh.shapt@gmail.com">sh.shapt@gmail.com</a>><br> Subject: [Pw_forum] Problem in spin polarisation<br> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br> <<a href="mailto:a8a0c4080909110504l4e812201wc964e7f71fc4a2e9@mail.gmail.com">a8a0c4080909110504l4e812201wc964e7f71fc4a2e9@mail.gmail.com</a>><br> Content-Type: text/plain; charset="iso-8859-1"<br>
<br> Hi QE users,<br> <br> In one of my previous mail, I have asked about the spin polarisation in a<br> sytem having odd number of electrons , (I have 21 hydrogen atoms in my<br> system ).<br> <br> As suggested I used nelup =11 and neldw = 10, however, it is showing me the<br>
same error, as<br> <br> nelp out of range.<br> so what shall I do now??<br> <br> Thanks<br> <br> SS<br> -------------- next part --------------<br> An HTML attachment was scrubbed...<br> URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20090911/3cbc0c0c/attachment-0001.htm">http://www.democritos.it/pipermail/pw_forum/attachments/20090911/3cbc0c0c/attachment-0001.htm</a><br>
<br> ------------------------------<br> <br> Message: 8<br> Date: Fri, 11 Sep 2009 14:05:20 +0200<br> From: Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br> Subject: Re: [Pw_forum] Problem in spin polarisation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:4AAA3D00.6020106@sissa.it">4AAA3D00.6020106@sissa.it</a>><br> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br> what is your value for nbnd ?<br> stefano<br> <br> Shaptrishi Sharma wrote:<br> > Hi QE users,<br> ><br> > In one of my previous mail, I have asked about the spin polarisation<br> > in a sytem having odd number of electrons , (I have 21 hydrogen atoms<br>
> in my system ).<br> ><br> > As suggested I used nelup =11 and neldw = 10, however, it is showing<br> > me the same error, as<br> ><br> > nelp out of range.<br> > so what shall I do now??<br> ><br>
> Thanks<br> ><br> > SS<br> ><br> ><br> > ------------------------------------------------------------------------<br> ><br> > _______________________________________________<br> > Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br> ><br> <br> <br> <br> ------------------------------<br>
<br> Message: 9<br> Date: Fri, 11 Sep 2009 08:16:52 -0400<br> From: Duy Le <<a href="mailto:ttduyle@gmail.com">ttduyle@gmail.com</a>><br> Subject: Re: [Pw_forum] Problem in spin polarisation<br> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br> <<a href="mailto:8974d3b20909110516p4f2a7201y58e38d3a36a9d4a7@mail.gmail.com">8974d3b20909110516p4f2a7201y58e38d3a36a9d4a7@mail.gmail.com</a>><br> Content-Type: text/plain; charset="iso-8859-1"<br>
<br> Add nelec to input<br> Please just reply instead of creating a new email starting with "In one of<br> my previous mail" so that all your emails and communications are ordered in<br> the same thread.<br> <br>
:-)<br> <br> On Fri, Sep 11, 2009 at 8:05 AM, Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>>wrote:<br> <br> > what is your value for nbnd ?<br> > stefano<br> ><br> > Shaptrishi Sharma wrote:<br>
> > Hi QE users,<br> > ><br> > > In one of my previous mail, I have asked about the spin polarisation<br> > > in a sytem having odd number of electrons , (I have 21 hydrogen atoms<br> > > in my system ).<br>
> ><br> > > As suggested I used nelup =11 and neldw = 10, however, it is showing<br> > > me the same error, as<br> > ><br> > > nelp out of range.<br> > > so what shall I do now??<br> > ><br>
> > Thanks<br> > ><br> > > SS<br> > ><br> > ><br> > > ------------------------------------------------------------------------<br> > ><br> > > _______________________________________________<br>
> > Pw_forum mailing list<br> > > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> > > <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
> ><br> ><br> > _______________________________________________<br> > Pw_forum mailing list<br> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br> <br> <br> <br> --<br> --------------------------------------------------<br> Duy Le<br> PhD Student<br> Department of Physics<br> University of Central Florida.<br> -------------- next part --------------<br> An HTML attachment was scrubbed...<br>
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<br> Message: 10<br> Date: Fri, 11 Sep 2009 14:24:18 +0200<br> From: Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br> Subject: Re: [Pw_forum] Problem in spin polarisation<br> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4AAA4172.7020306@sissa.it">4AAA4172.7020306@sissa.it</a>><br> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br> <br> I think that in this case you need to explicitly specify also the value<br>
for nelec because a test that 0<=nelup< =nelec<br> is performed before the default for nelec is calculated.<br> It should be fixed but it is not so straightforward as the default value<br> is presently defined much later.<br>
stefano<br> <br> Shaptrishi Sharma wrote:<br> > Hi QE users,<br> ><br> > In one of my previous mail, I have asked about the spin polarisation<br> > in a sytem having odd number of electrons , (I have 21 hydrogen atoms<br>
> in my system ).<br> ><br> > As suggested I used nelup =11 and neldw = 10, however, it is showing<br> > me the same error, as<br> ><br> > nelp out of range.<br> > so what shall I do now??<br> ><br>
> Thanks<br> ><br> > SS<br> ><br> ><br> > ------------------------------------------------------------------------<br> ><br> > _______________________________________________<br> > Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br> ><br> <br> <br> <br> ------------------------------<br>
<br> Message: 11<br> Date: Fri, 11 Sep 2009 14:35:30 +0200<br> From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br> Subject: Re: [Pw_forum] Problem in spin polarisation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID: <<a href="mailto:6132C5CA-B5C3-413F-ACFD-E31C9269D719@democritos.it">6132C5CA-B5C3-413F-ACFD-E31C9269D719@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; format=flowed<br> <br> <br> On Sep 11, 2009, at 14:24 , Stefano de Gironcoli wrote:<br> <br> > It should be fixed<br> <br> or even better, removed, since there are alternative<br>
and simpler methods to specify occupancies<br> <br> P.<br> ---<br> Paolo Giannozzi, Dept of Physics, University of Udine<br> via delle Scienze 208, 33100 Udine, Italy<br> Phone +39-0432-558216, fax +39-0432-558222<br> <br>
<br> <br> <br> <br> ------------------------------<br> <br> Message: 12<br> Date: Fri, 11 Sep 2009 20:29:34 +0800 (CST)<br> From: wangqj1 <<a href="mailto:wangqj1@126.com">wangqj1@126.com</a>><br> Subject: [Pw_forum] The low usage of CUPs<br>
To: pw_forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br> Message-ID:<br> <<a href="mailto:29861561.516411252672174463.JavaMail.coremail@bj126app106.126.com">29861561.516411252672174463.JavaMail.coremail@bj126app106.126.com</a>><br>
Content-Type: text/plain; charset="gbk"<br> <br> Dear pwscf users<br> I use 16 CPUs to run a job,but the usage of CPUs is very slow ,it as like:<br> <br> Tasks: 179 total, 1 running, 178 sleeping, 0 stopped, 0 zombie<br>
Cpu0 : 0.0%us, 4.8%sy, 0.0%ni,
90.3%id, 0.3%wa, 0.0%hi, 4.5%si, 0.0%st<br>
Cpu1 : 0.0%us, 1.0%sy, 0.0%ni,
95.8%id, 3.3%wa, 0.0%hi, 0.0%si, 0.0%st<br>
Cpu2 : 0.0%us, 0.0%sy, 0.0%ni,100.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st<br>
Cpu3 : 0.7%us, 0.0%sy, 0.0%ni,
99.0%id, 0.3%wa, 0.0%hi, 0.0%si, 0.0%st<br>
Cpu4 : 0.0%us, 0.0%sy, 0.0%ni,100.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st<br>
Cpu5 : 0.0%us, 0.3%sy, 0.0%ni,
99.7%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st<br>
Cpu6 : 0.0%us, 0.0%sy, 0.0%ni,100.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st<br>
Cpu7 : 0.0%us, 0.0%sy, 0.0%ni,100.0%id, 0.0%wa, 0.0%hi, 0.0%si, 0.0%st<br> Mem: 8048812k total, 7995856k used, 52956k free, 283692k buffers<br>
Swap: 4192956k
total, 124k
used, 4192832k free, 7492420k cached<br> PID
USER PR NI VIRT RES SHR
S %CPU %MEM TIME+ COMMAND<br> 4522
root 15 -5
0 0 0
S 5 0.0 17:59.16 nfsd<br> 2012
root 15 -5
0 0 0
S 1 0.0 6:29.01 kjournald<br> 4404
root 20
0 104m 17m 5044
S 0 0.2 55:07.93 X<br> 4519
root 15 -5
0 0 0
S 0 0.0 18:05.58 nfsd<br> 4521
root 15 -5
0 0 0
S 0 0.0 16:55.33 nfsd<br> 5023
gdm 20
0 235m 31m 11m
S 0 0.4 13:39.99
gdm-simple-gree<br> 1
root 20
0 1064 408 348
S 0 0.0 0:02.90 init<br> 2
root 15 -5
0 0 0
S 0 0.0 0:00.02 kthreadd<br> 3
root RT -5
0 0 0
S 0 0.0 0:00.00
migration/0<br> 4
root 15 -5
0 0 0
S 0 0.0 0:00.22
ksoftirqd/0<br> <br> The ifort ,MKL,and mpi I used is :<br> INTFC=/opt/intel/Compiler/11.0/081<br> INTMKL=/opt/intel/mkl/<a href="http://10.1.1.019">10.1.1.019</a><br> /opt/mpich2/bin/mpd<br> My machine model is as following :<br>
processor : 0<br> vendor_id : GenuineIntel<br> cpu family : 6<br> model : 23<br>
model name : Intel(R) Xeon(R)
CPU
E5410 @ 2.33GHz<br> stepping : 10<br> cpu MHz : 2327.489<br> cache size : 6144 KB<br> physical id : 0<br> siblings : 4<br> core id : 0<br> cpu cores : 4<br> apicid : 0<br>
initial apicid : 0<br> fpu : yes<br> fpu_exception : yes<br> cpuid level : 13<br> wp : yes<br>
flags : fpu
vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov<br> pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm pbe syscall nx lm constant<br> _tsc arch_perfmon pebs bts rep_good nopl pni monitor ds_cpl vmx est tm2 ssse3 cx<br>
16 xtpr dca sse4_1 lahf_lm<br> bogomips : 4654.97<br> ...............<br> The pwscf version is espresso-4.0.3 .<br> <br> So , I want to know why the usage is so slow ?<br> How can I solve this problem ? Anybody who meet the same problem ?<br>
Your kind help will be appreciated !<br> Best regards<br> Q.J.Wang<br> XiangTan University<br> <br> <br> <br> -------------- next part --------------<br> An HTML attachment was scrubbed...<br> URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20090911/e349a164/attachment.htm">http://www.democritos.it/pipermail/pw_forum/attachments/20090911/e349a164/attachment.htm</a><br>
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<br> <br> End of Pw_forum Digest, Vol 27, Issue 47<br> ****************************************<br> </blockquote></div><br>