<div dir="ltr"><div><div>Thank you Dr. Axel Kohlmeyer for your link.<br></div>I know it will be of great help<br><br></div>Chukwu Jonathan<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Aug 29, 2014 at 3:00 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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<br>
Today's Topics:<br>
<br>
1. pp.x (Masoud Avi)<br>
2. space group bug? (Tommaso Francese)<br>
3. Re: space group bug? (Vincenzo Verdolino)<br>
4. Re: Pw_forum Digest, Vol 85, Issue 22 (Chukwu Jonathan)<br>
5. Re: Pw_forum Digest, Vol 85, Issue 22 (Axel Kohlmeyer)<br>
6. Re: Fwd: Band calculation gets terminated (Aditya Putatunda)<br>
7. Re: pp.x (Paolo Giannozzi)<br>
8. running PWSCF on IB-based cluster (??)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 28 Aug 2014 20:34:04 +0430<br>
From: Masoud Avi <<a href="mailto:masoud.avi@gmail.com">masoud.avi@gmail.com</a>><br>
Subject: [Pw_forum] pp.x<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAC4vesExcXXm48Rrx8kf2u-=<a href="mailto:53sceVmROZaPNH%2Bko9AMKi_QVg@mail.gmail.com">53sceVmROZaPNH+ko9AMKi_QVg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi dear all<br>
I want to calculation total valence charge density of my composition withe<br>
pp.x code, for a typical plane and special direction and special state,<br>
For example:<br>
The total valence charge density without including d band for the X state,<br>
in the plane(1 -1 0) and along the<1 1 1> direction.<br>
I know how define the plane, but I dont know that how to other define,<br>
<br>
please help me<br>
<br>
masoud alavi<br>
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Message: 2<br>
Date: Thu, 28 Aug 2014 18:50:37 +0200<br>
From: Tommaso Francese <<a href="mailto:neutrinofrancese@gmail.com">neutrinofrancese@gmail.com</a>><br>
Subject: [Pw_forum] space group bug?<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:C33B3242-7727-4F89-AB43-1E1DDB918FC9@gmail.com">C33B3242-7727-4F89-AB43-1E1DDB918FC9@gmail.com</a>><br>
Content-Type: text/plain; charset="windows-1252"<br>
<br>
Dear all QE users,<br>
i tried to simulate a crystal structure of silicon with symmetry space group Fd-3m, where the input was:<br>
<br>
&CONTROL<br>
calculation = 'scf' ,<br>
outdir = '/home/***/espresso-5.1/tmp/' ,<br>
pseudo_dir = '/home/***/upf_files/' ,<br>
prefix = 'si' ,<br>
/<br>
&SYSTEM<br>
ibrav = 2,<br>
A = 5.43 ,<br>
B = 5.43 ,<br>
C = 5.43 ,<br>
cosAB = 0 ,<br>
cosAC = 0 ,<br>
cosBC = 0 ,<br>
nat = 8,<br>
ntyp = 1,<br>
ecutwfc = 60 ,<br>
/<br>
&ELECTRONS<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.08550 Si.pz-vbc.UPF<br>
ATOMIC_POSITIONS crystal<br>
Si 0.000000000 0.000000000 0.000000000<br>
Si -0.000000000 0.500000000 0.500000000<br>
Si 0.500000000 0.500000000 0.000000000<br>
Si 0.500000000 -0.000000000 0.500000000<br>
Si 0.750000000 0.250000000 0.750000000<br>
Si 0.250000000 0.250000000 0.250000000<br>
Si 0.250000000 0.750000000 0.750000000<br>
Si 0.750000000 0.750000000 0.250000000<br>
K_POINTS automatic<br>
1 1 1 1 1 1<br>
<br>
i don?t know why, but when i try to visualize both the Input file and Output file with XcrySden or J-ICE, the structure which shown is completely different from the structure introduced, resulting with a=b=c= 3.84 Angstroms instead of being 5.43, and the angles alpha=beta=gamma= 60?, instead of being 90?.<br>
<br>
Does anyone know why it happens? Is it an internal bug?<br>
<br>
I attach also the output, saw you can see directly what happens.<br>
<br>
Thanks in andvance,<br>
Tommaso Francese,<br>
Universit? C? Foscari di Venezia.<br>
<br>
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<br>
Message: 3<br>
Date: Thu, 28 Aug 2014 19:18:36 +0200<br>
From: Vincenzo Verdolino <<a href="mailto:vincenzo.verdolino@gmail.com">vincenzo.verdolino@gmail.com</a>><br>
Subject: Re: [Pw_forum] space group bug?<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:E56EE1D0-5A40-4F06-8BA7-DBF035F5C340@gmail.com">E56EE1D0-5A40-4F06-8BA7-DBF035F5C340@gmail.com</a>><br>
Content-Type: text/plain; charset=utf-8<br>
<br>
It is not a bug. If you check your input file and you change the ireducible zone representation you should look at your input original structure. If you run an scf calculation and you look at the output you have a changed representation which is by default the minimal one. If you carefully look at the atomic distances you will find your cell parameters.<br>
<br>
I know it's quite annoing :-) but you get used to<br>
<br>
Sent from my iPhone<br>
<br>
> On 28/ago/2014, at 18:50, Tommaso Francese <<a href="mailto:neutrinofrancese@gmail.com">neutrinofrancese@gmail.com</a>> wrote:<br>
><br>
> Dear all QE users,<br>
> i tried to simulate a crystal structure of silicon with symmetry space group Fd-3m, where the input was:<br>
><br>
> &CONTROL<br>
> calculation = 'scf' ,<br>
> outdir = '/home/***/espresso-5.1/tmp/' ,<br>
> pseudo_dir = '/home/***/upf_files/' ,<br>
> prefix = 'si' ,<br>
> /<br>
> &SYSTEM<br>
> ibrav = 2,<br>
> A = 5.43 ,<br>
> B = 5.43 ,<br>
> C = 5.43 ,<br>
> cosAB = 0 ,<br>
> cosAC = 0 ,<br>
> cosBC = 0 ,<br>
> nat = 8,<br>
> ntyp = 1,<br>
> ecutwfc = 60 ,<br>
> /<br>
> &ELECTRONS<br>
> /<br>
> ATOMIC_SPECIES<br>
> Si 28.08550 Si.pz-vbc.UPF<br>
> ATOMIC_POSITIONS crystal<br>
> Si 0.000000000 0.000000000 0.000000000<br>
> Si -0.000000000 0.500000000 0.500000000<br>
> Si 0.500000000 0.500000000 0.000000000<br>
> Si 0.500000000 -0.000000000 0.500000000<br>
> Si 0.750000000 0.250000000 0.750000000<br>
> Si 0.250000000 0.250000000 0.250000000<br>
> Si 0.250000000 0.750000000 0.750000000<br>
> Si 0.750000000 0.750000000 0.250000000<br>
> K_POINTS automatic<br>
> 1 1 1 1 1 1<br>
><br>
> i don?t know why, but when i try to visualize both the Input file and Output file with XcrySden or J-ICE, the structure which shown is completely different from the structure introduced, resulting with a=b=c= 3.84 Angstroms instead of being 5.43, and the angles alpha=beta=gamma= 60?, instead of being 90?.<br>
><br>
> Does anyone know why it happens? Is it an internal bug?<br>
><br>
> I attach also the output, saw you can see directly what happens.<br>
><br>
> Thanks in andvance,<br>
> Tommaso Francese,<br>
> Universit? C? Foscari di Venezia.<br>
><br>
> <silicon.pw.out><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Thu, 28 Aug 2014 11:50:42 -0700<br>
From: Chukwu Jonathan <<a href="mailto:chuxjoh@gmail.com">chuxjoh@gmail.com</a>><br>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 85, Issue 22<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAM_gj_ZjxCrjQetYatSxfedYa78vFUURaJJJgjHfTd3bY3BmSw@mail.gmail.com">CAM_gj_ZjxCrjQetYatSxfedYa78vFUURaJJJgjHfTd3bY3BmSw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
My calculation is QE and I am using it to solve problems on Molecular<br>
Dynamics (MD). Please do we have anyone working on MD to put me through?<br>
Thank you<br>
<br>
<br>
On Sun, Aug 24, 2014 at 3:00 AM, <<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>> wrote:<br>
<br>
> 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://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
> or, via email, send a message with subject or body 'help' to<br>
> <a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br>
><br>
> You can reach the person managing the list at<br>
> <a href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br>
><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. QE-GPU (Chukwu Jonathan)<br>
> 2. Re: C6 unit (Mohamad Moadeli)<br>
><br>
><br>
> ----------------------------------------------------------------------<br>
><br>
> Message: 1<br>
> Date: Sat, 23 Aug 2014 08:35:44 -0700<br>
> From: Chukwu Jonathan <<a href="mailto:chuxjoh@gmail.com">chuxjoh@gmail.com</a>><br>
> Subject: [Pw_forum] QE-GPU<br>
> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
> Message-ID:<br>
> <<br>
> <a href="mailto:CAM_gj_b1qSiR_QR-LnPM8h8KUuHFFERP4bhGSVNozJrokSbLxg@mail.gmail.com">CAM_gj_b1qSiR_QR-LnPM8h8KUuHFFERP4bhGSVNozJrokSbLxg@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> My name is Jonathan, I am a new member in this forum.<br>
> I want start using the the quantum espresso my PhD research work.<br>
> kindly assist me on how to start solving problems with the code.<br>
> Thank you.<br>
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><br>
> ------------------------------<br>
><br>
> Message: 2<br>
> Date: Sun, 24 Aug 2014 13:36:14 +0430<br>
> From: Mohamad Moadeli <<a href="mailto:mohammad.moaddeli@gmail.com">mohammad.moaddeli@gmail.com</a>><br>
> Subject: Re: [Pw_forum] C6 unit<br>
> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
> Message-ID:<br>
> <<br>
> <a href="mailto:CANfJyHS1zxsxfjsdiEoy_PFZUswO9-jEr-dnxPzps1mDdfRSAw@mail.gmail.com">CANfJyHS1zxsxfjsdiEoy_PFZUswO9-jEr-dnxPzps1mDdfRSAw@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="iso-8859-1"<br>
><br>
> Thank you so much<br>
><br>
><br>
> On Tue, Aug 19, 2014 at 1:29 AM, Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a><br>
> ><br>
> wrote:<br>
><br>
> > On Sun, 2014-08-17 at 23:27 +0430, Mohamad Moadeli wrote:<br>
> > ><br>
> > > I am doing calculations with QE and I am trying to use DFT-D for a<br>
> > > combined system, but I do not know what the unit of C6 coefficient is?<br>
> > > (as implemented)<br>
> ><br>
> > from the Modules/mm_dispersion.f90 file:<br>
> ><br>
> > ! vdw C6 and radii for the first 86 atoms for the DFTD2 method<br>
> > ! Data from the DFT-D2 section of the dftd3.f file found on<br>
> > S.Grimme's home page:<br>
> > !<br>
> ><br>
> ><br>
> <a href="http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3" target="_blank">http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3</a><br>
> > ! See also S. Grimme, J. Comp. Chem., 27, 1787 (2006)<br>
> > ! First column: C6, converted to Ry*Bohr^6 units<br>
> > ! (in the paper: J*nm^6/mol, conversion factor: 1 J*nm^6/mol =<br>
> > 34.69 Ry*Bohr^6)<br>
> > ! Second column: radii, in Bohr (in the paper they are in A)<br>
> > !<br>
> > DATA vdw_coeffs / &<br>
> > 4.857, 1.892,&<br>
> > ...<br>
> ><br>
> > P.<br>
> ><br>
> > --<br>
> > Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> > Phone +39-0432-558216, fax +39-0432-558222<br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
> ><br>
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> ------------------------------<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
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> End of Pw_forum Digest, Vol 85, Issue 22<br>
> ****************************************<br>
><br>
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<br>
Message: 5<br>
Date: Thu, 28 Aug 2014 14:59:43 -0400<br>
From: Axel Kohlmeyer <<a href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a>><br>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 85, Issue 22<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CADTmJ6HGioqz46VrH49VA__gJ=<a href="mailto:DAKh5k-r3NFKXT2wggzjkrcg@mail.gmail.com">DAKh5k-r3NFKXT2wggzjkrcg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset=UTF-8<br>
<br>
On Thu, Aug 28, 2014 at 2:50 PM, Chukwu Jonathan <<a href="mailto:chuxjoh@gmail.com">chuxjoh@gmail.com</a>> wrote:<br>
> My calculation is QE and I am using it to solve problems on Molecular<br>
> Dynamics (MD). Please do we have anyone working on MD to put me through?<br>
<br>
that is far too generic a question to help you with. how to run an MD<br>
is not explained in a few words. please keep in mind that a mailing<br>
list is no replacement for an adviser, textbooks or a tutorial.<br>
<br>
specific QE tutorial materials are available here:<br>
<a href="http://www.quantum-espresso.org/tutorials/" target="_blank">http://www.quantum-espresso.org/tutorials/</a><br>
there also is the documentation and FAQ.<br>
<br>
axel.<br>
<br>
<br>
> Thank you<br>
><br>
><br>
<br>
--<br>
Dr. Axel Kohlmeyer <a href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0" target="_blank">http://goo.gl/1wk0</a><br>
College of Science & Technology, Temple University, Philadelphia PA, USA<br>
International Centre for Theoretical Physics, Trieste. Italy.<br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Fri, 29 Aug 2014 10:29:56 +0530<br>
From: Aditya Putatunda <<a href="mailto:adityaputatunda@gmail.com">adityaputatunda@gmail.com</a>><br>
Subject: Re: [Pw_forum] Fwd: Band calculation gets terminated<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>>, <a href="mailto:Trinh.Vo@jpl.nasa.gov">Trinh.Vo@jpl.nasa.gov</a><br>
Message-ID:<br>
<CANbmZMAyGnp7MbyJ+=<a href="mailto:DwAN5UKaMB-XUv%2BuK7ZQdYx1uufE4Juw@mail.gmail.com">DwAN5UKaMB-XUv+uK7ZQdYx1uufE4Juw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello Trinh,<br>
Thanks once again for your reply. Actually I knew from my<br>
system-admin that my machine is quadsocket 64 core shared memory theory<br>
workstation with 16 processors per socket. In simple terms, you may say the<br>
machine I am using has only one node where all the 64 processors access the<br>
same memory (it's just like a big computer with 64 processors). So please<br>
suggest me a way to solve this as I am new to QE.<br>
<br>
Thanks,<br>
Aditya<br>
<br>
<br>
On Wed, Aug 27, 2014 at 5:58 PM, Aditya Putatunda <<a href="mailto:adityaputatunda@gmail.com">adityaputatunda@gmail.com</a><br>
> wrote:<br>
<br>
> Hi all,<br>
> Thanks a lot for your replies. I am attaching the input files as<br>
> you asked. I can send the output files too in case you need them.<br>
><br>
><br>
> Thanks,<br>
> Aditya<br>
><br>
><br>
> On Wed, Aug 27, 2014 at 2:04 AM, Vo, Trinh (398C) <<a href="mailto:Trinh.Vo@jpl.nasa.gov">Trinh.Vo@jpl.nasa.gov</a>><br>
> wrote:<br>
><br>
>> Hi Aditya,<br>
>><br>
>> I have similar problem before with a nscf run. I finally found out<br>
>> that it was due to bus problem, since my job was very big. I reduced the<br>
>> number of CPUs per node (and of course increased number of nodes), then it<br>
>> worked. You may try it again with this way to see if it solves your<br>
>> problem.<br>
>><br>
>> Trinh<br>
>><br>
>> From: Aditya Putatunda <<a href="mailto:adityaputatunda@gmail.com">adityaputatunda@gmail.com</a>><br>
>> Reply-To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
>> Date: Tuesday, August 26, 2014 9:28 AM<br>
>> To: "<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
>> Subject: [Pw_forum] Fwd: Band calculation gets terminated<br>
>><br>
>> Hello all,<br>
>> Sorry to state, but I got no reply. I am still getting the same error<br>
>> while doing nscf for the DOS calculations. Please help me figure out the<br>
>> problem why the application terminates without putting the JOB DONE quote.<br>
>> Moreover I cannot use the results further for plotting the DOS.<br>
>><br>
>> Thanks,<br>
>> Aditya<br>
>><br>
>> ---------- Forwarded message ----------<br>
>> From: Aditya Putatunda <<a href="mailto:adityaputatunda@gmail.com">adityaputatunda@gmail.com</a>><br>
>> Date: Thu, Aug 21, 2014 at 8:46 AM<br>
>> Subject: Band calculation gets terminated<br>
>> To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
>><br>
>><br>
>> Hi all,<br>
>> I was doing a bands calculation for a non-metallic system of about 60<br>
>> atoms. But each time the pw.x process terminates with the last line "<br>
>> Writing output data file *filename*.save " in the bands.out file. Now<br>
>> further when I try to collect the bands calculated by pw.x using bands.x,<br>
>> the process terminated abruptly with no CRASH file. Also the temp files are<br>
>> quite large ( >750Mb).<br>
>><br>
>> I am using parallel version 5.0.1 on 48 processors and have no<br>
>> disk/memory issues in my workstation. Has someone come across this problem<br>
>> or is it some system/machine specific error. Please enlighten me.<br>
>><br>
>> -Aditya<br>
>> NISER, Bhubaneswar,<br>
>> India<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://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
>><br>
><br>
><br>
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Message: 7<br>
Date: Fri, 29 Aug 2014 11:23:50 +0200<br>
From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
Subject: Re: [Pw_forum] pp.x<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1409304230.3643.2.camel@fe12lx.fisica.uniud.it">1409304230.3643.2.camel@fe12lx.fisica.uniud.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
What can be done is explained in the documentation of the pp.x<br>
code (PP/Doc/INPUT_PP.*). If you need something special, you<br>
have to implement it.<br>
<br>
P.<br>
<br>
On Thu, 2014-08-28 at 20:34 +0430, Masoud Avi wrote:<br>
> Hi dear all<br>
> I want to calculation total valence charge density of my composition<br>
> withe pp.x code, for a typical plane and special direction and special<br>
> state,<br>
> For example:<br>
> The total valence charge density without including d band for the X<br>
> state, in the plane(1 -1 0) and along the<1 1 1> direction.<br>
> I know how define the plane, but I dont know that how to other define,<br>
><br>
><br>
> please help me<br>
><br>
><br>
> masoud alavi<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<br>
<br>
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<br>
Message: 8<br>
Date: Fri, 29 Aug 2014 17:53:35 +0800 (GMT+08:00)<br>
From: ?? <<a href="mailto:xinggao@impcas.ac.cn">xinggao@impcas.ac.cn</a>><br>
Subject: [Pw_forum] running PWSCF on IB-based cluster<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:1b829ab.b45d.148212f358e.Coremail.xinggao@impcas.ac.cn">1b829ab.b45d.148212f358e.Coremail.xinggao@impcas.ac.cn</a>><br>
Content-Type: text/plain; charset="gbk"<br>
<br>
<br>
Dear QE community,<br>
<br>
We have an infini-band based cluster with 8 computing nodes and each nodes contains 16 cores. I compiled QE package on this cluster successfully with compiler mpif90 (openmpi intel compiler) and there was no problem to run pw.x on one node with 16 processors. However, when I tried to use two nodes (that is, -np 32), I met "processor affinity failure". It says, "an attempt to set processor affinity has failed - please check to ensure that your system supports such functionality. If so, then this is probably something that should be reported to the OMPI developers". Actually, there is no such problem when I run other program. I am wondering if someone else met the similar question before? And please give me any hint which may help me on this problem! Thanks in advance!<br>
<br>
Best,<br>
<br>
Xing<br>
<br>
<br>
<br>
<br>
<br>
<br>
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