Dear Lorenzo Paulatto<div><br></div><div>This is Jay Lee. The affiliate is Cug. </div><div><br></div><div>I downloaded the tar file which contains the make.sys, however, I cannot succeed compiling it anyway. Then I tried to type ./configure to see what's wrong with my system, as reported the fortran 77 seems to be unavailable. I probably found where the bug is, because I updated the gcc to 4.4.1 version and the glibc to 2.9.3 version. The config.log reported that option '-cxxlib-gcc' not supported with the current installed GCC. I guess this is the problem that caused the error above. </div>
<div><br></div><div>By the way, I want to learn more about how to switch the options in make.sys, but I cannot find any document that can help. Is there some?</div><div><br></div><div>The system is FC10, the kernel is 2.6.27.35-170.2.94.fc10.x86_64</div>
<div><br></div><div><br><br><div class="gmail_quote">On Thu, Oct 22, 2009 at 2:13 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">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;">
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Today's Topics:<br>
<br>
1. Re: Problem on compiling pwscf (Lorenzo Paulatto)<br>
2. Re: lelfield (Lorenzo Paulatto)<br>
3. Re: "cannot open xml_recover file for writing" (Lorenzo Paulatto)<br>
4. Re: "cannot open xml_recover file for writing" (Prasenjit Ghosh)<br>
5. Re: "cannot open xml_recover file for writing" (Lorenzo Paulatto)<br>
6. Re: Cr GGA potential is underestimating the cohesive energy.<br>
(udayagiri sai babu)<br>
7. Re: "cannot open xml_recover file for writing" (Ari P Seitsonen)<br>
8. Re: "cannot open xml_recover file for writing"<br>
(<a href="mailto:marsamos@democritos.it">marsamos@democritos.it</a>)<br>
9. Left and right going Bloch's states from PWCOND (Manoj Srivastava)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Wed, 21 Oct 2009 14:33:23 +0200<br>
From: "Lorenzo Paulatto" <<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>><br>
Subject: Re: [Pw_forum] Problem on compiling pwscf<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <op.u15g5xuha8x26q@paulax><br>
Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<br>
<br>
In data 21 ottobre 2009 alle ore 13:45:30, JAY <<a href="mailto:jameslipd@gmail.com">jameslipd@gmail.com</a>> ha<br>
scritto:<br>
> Thank you for the reply. I tried to understand the makefile of pwscf, but<br>
> due to the lack of my knowledge, I am not able to find what should do. I<br>
> typed ./configure in the source directory, it reports that the Fortran 77<br>
> compiler cannot create executables. I will check what's wrong with the<br>
> Fortran compiler.<br>
<br>
We are not able to understand what you should do either: your are sending<br>
contradicting emails. Let's try to recap what you've tried so far:<br>
<br>
1. you run ./configure and it said it could not find a working f77<br>
compiler, which means you could not create a make.sys whatsoever<br>
<br>
2. you have a make.sys prepared for gfortran (GNU fortran compiler) in<br>
which you have simply replaced gfortran with mpif90, and added the<br>
location of mpich to MPI_LIBS.<br>
This make.sys will never work, as several additional switches are required<br>
to compile the parallel code.<br>
<br>
3. where was the original make.sys coming from?<br>
<br>
4. are you sure that mpif90 is actually belonging to the installation of<br>
mpich that is situated in /opt/mpich-1.2.5.2/? System administrators love<br>
to install many different versions of the same or equivalent libraries,<br>
often only one of them is actually working.<br>
<br>
5. maybe the system you are using is module-based, you should really read<br>
the system documentation. Or, at the *very* least, type the command<br>
"module avail" and report the result...<br>
<br>
<br>
cheers<br>
<br>
<br>
P.S. please provide your full name+surname and affiliation, this is an<br>
informal mailing list, but we like to know who we're talking to.<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/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
<br>
*** save italian brains ***<br>
<a href="http://saveitalianbrains.wordpress.com/" target="_blank">http://saveitalianbrains.wordpress.com/</a><br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Wed, 21 Oct 2009 14:39:16 +0200<br>
From: "Lorenzo Paulatto" <<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>><br>
Subject: Re: [Pw_forum] lelfield<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <op.u15hfqzfa8x26q@paulax><br>
Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<br>
<br>
In data 21 ottobre 2009 alle ore 10:41:33, Jiri Houska<br>
<<a href="mailto:jhouska@kfy.zcu.cz">jhouska@kfy.zcu.cz</a>> ha scritto:<br>
<br>
> Dear Lorenzo,<br>
> thanks for the answer. The relaxation is from scratch (not restarted),<br>
> QE 4.0.3, running on cluster consisting of quadcore Xeon E5472 (3 GHz,<br>
> 12 MB cache), happened for both (1) fixed occupations [used originally<br>
> for material with a band gap] and (2) cold smearing.<br>
<br>
<br>
Dear Jiri,<br>
what happened in both cases? The i/o error or the algebra error?<br>
As far as I know, the Berry-phase method does not work with pools (for<br>
implementation reasons), also I'm not quite sure it works with smearing,<br>
and with metals in general (I think the theory only applies to insulators).<br>
<br>
The davcio error you have experienced may happen if you restart a<br>
calculation with a different number of pools. On the other hand, the zgefa<br>
error may be caused by dipfield+smearing or dipfield+pools.<br>
<br>
You could check if one of the aforementioned conditions is verified in<br>
your setup.<br>
<br>
cheers<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/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
<br>
*** save italian brains ***<br>
<a href="http://saveitalianbrains.wordpress.com/" target="_blank">http://saveitalianbrains.wordpress.com/</a><br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Wed, 21 Oct 2009 14:44:43 +0200<br>
From: "Lorenzo Paulatto" <<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>><br>
Subject: Re: [Pw_forum] "cannot open xml_recover file for writing"<br>
To: "Ari Paavo Seitsonen" <<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>>, "PWSCF Forum"<br>
<<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <op.u15hotrta8x26q@paulax><br>
Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<br>
<br>
In data 21 ottobre 2009 alle ore 09:31:01, Ari P Seitsonen<br>
<<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>> ha scritto:<br>
> 25 RECL= specifier omitted on an OPEN statement for a direct file.<br>
><br>
> But I don't see where RECL's would be used for the XML files...<br>
<br>
It would go in iotk/src/iotk_tool.spp.<br>
I'm having tons of i/o errors on sp6 too, I suspect it may have something<br>
to do with the specific filesystem used, but couldn't get reproducible<br>
fails so far.<br>
<br>
cheers<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/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
<br>
*** save italian brains ***<br>
<a href="http://saveitalianbrains.wordpress.com/" target="_blank">http://saveitalianbrains.wordpress.com/</a><br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Wed, 21 Oct 2009 16:45:58 +0200<br>
From: Prasenjit Ghosh <<a href="mailto:prasenjit.jnc@gmail.com">prasenjit.jnc@gmail.com</a>><br>
Subject: Re: [Pw_forum] "cannot open xml_recover file for writing"<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:627e0ffa0910210745x65b5eb5dq5b85a0236f8d0b14@mail.gmail.com">627e0ffa0910210745x65b5eb5dq5b85a0236f8d0b14@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
><br>
> I'm having tons of i/o errors on sp6 too, I suspect it may have something<br>
> to do with the specific filesystem used, but couldn't get reproducible<br>
> fails so far.<br>
><br>
><br>
Lorenzo,<br>
<br>
the i/o errors on sp6 is most probably due to the problem in the<br>
$CINECA_SCRATCH area.<br>
In fact I'm also getting input output errors there and I think many other<br>
people are also getting it.<br>
<br>
Prasenjit<br>
<br>
--<br>
PRASENJIT GHOSH,<br>
POST-DOC,<br>
ROOM NO: 265, MAIN BUILDING,<br>
CM SECTION, ICTP,<br>
STRADA COSTERIA 11,<br>
TRIESTE, 34104,<br>
ITALY<br>
PHONE: +39 040 2240 369 (O)<br>
+39 3807528672 (M)<br>
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<br>
Message: 5<br>
Date: Wed, 21 Oct 2009 16:53:53 +0200<br>
From: "Lorenzo Paulatto" <<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>><br>
Subject: Re: [Pw_forum] "cannot open xml_recover file for writing"<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <op.u15nn3wda8x26q@paulax><br>
Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<br>
<br>
In data 21 ottobre 2009 alle ore 16:45:58, Prasenjit Ghosh<br>
<<a href="mailto:prasenjit.jnc@gmail.com">prasenjit.jnc@gmail.com</a>> ha scritto:<br>
> the i/o errors on sp6 is most probably due to the problem in the<br>
> $CINECA_SCRATCH area.<br>
> In fact I'm also getting input output errors there and I think many other<br>
> people are also getting it.<br>
<br>
Yep, I suspected it. They started after some maintenance last month, so<br>
I'm hoping they will disappear sooner or later.<br>
<br>
We're really going off-topic now, but I wished to post this, to reassure<br>
other users who may be clueless and frustrated. Thank you for confirming.<br>
<br>
cheers<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/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
<br>
*** save italian brains ***<br>
<a href="http://saveitalianbrains.wordpress.com/" target="_blank">http://saveitalianbrains.wordpress.com/</a><br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Wed, 21 Oct 2009 20:35:13 +0530<br>
From: udayagiri sai babu <<a href="mailto:udayagiri3@gmail.com">udayagiri3@gmail.com</a>><br>
Subject: Re: [Pw_forum] Cr GGA potential is underestimating the<br>
cohesive energy.<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:d3964cb10910210805p5cb2d1acv1734eee0a135d01b@mail.gmail.com">d3964cb10910210805p5cb2d1acv1734eee0a135d01b@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Thank you dear Paolo for the reference you provided me.<br>
<br>
On Sat, Oct 17, 2009 at 4:07 PM, Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>>wrote:<br>
<br>
><br>
> On Oct 17, 2009, at 11:31 , udayagiri sai babu wrote:<br>
><br>
> > I am calculated the cohesive energy of Cr using the pseudopotential<br>
> > Cr.pbe-sp-van.UPF. I got is 3.63 ev/atom as the cohesive energy<br>
> > where as the experimental value is 4.1 ev/atom. As i know the GGA<br>
> > pseudopotential should overestimate the cohesive energy value<br>
><br>
> should it? LDA overestimates, GGA not necessarily so.<br>
><br>
> The cohesive energy of Cr has been already calculated by many authors,<br>
> for sure. You may want to have a look at what other people have done<br>
> before you. For instance, here:<br>
> <a href="http://dare.ubvu.vu.nl/bitstream/1871/9949/1/B4.pdf" target="_blank">http://dare.ubvu.vu.nl/bitstream/1871/9949/1/B4.pdf</a><br>
> (found in 5' of google search). They get 3.58eV for Becke-Perdew,<br>
> 3.80eV for Perdew-Wang. So 3.63eV for PBE after all is not that bad.<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>
> 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" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
U.Saibabu<br>
PhD student,<br>
Deformation mechanisms modeling group,<br>
Materials engineering department,<br>
IISc Bangalore,<br>
India.<br>
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Message: 7<br>
Date: Wed, 21 Oct 2009 17:30:52 +0200 (CEST)<br>
From: Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>><br>
Subject: Re: [Pw_forum] "cannot open xml_recover file for writing"<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:alpine.LNX.2.00.0910211728290.6042@pcihpc19.uzh.ch">alpine.LNX.2.00.0910211728290.6042@pcihpc19.uzh.ch</a>><br>
Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed<br>
<br>
<br>
Dear Lorenzo et al,<br>
<br>
I can confirm that I also manage to run exactly the same system on a<br>
Linux cluster (ifort 10.*, MKL) that caused the problem on the IBM Power6.<br>
Unfortunately the latter is the only machine where I could run the<br>
biiiiiig system... Well, I'll think of something. Thanks to all for the<br>
support!!<br>
<br>
Greetings,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
Ari P Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
Physikalisch-Chemisches Institut der Universitaet Zuerich<br>
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935<br>
<br>
On Wed, 21 Oct 2009, Lorenzo Paulatto wrote:<br>
<br>
> In data 21 ottobre 2009 alle ore 16:45:58, Prasenjit Ghosh<br>
> <<a href="mailto:prasenjit.jnc@gmail.com">prasenjit.jnc@gmail.com</a>> ha scritto:<br>
>> the i/o errors on sp6 is most probably due to the problem in the<br>
>> $CINECA_SCRATCH area.<br>
>> In fact I'm also getting input output errors there and I think many other<br>
>> people are also getting it.<br>
><br>
> Yep, I suspected it. They started after some maintenance last month, so<br>
> I'm hoping they will disappear sooner or later.<br>
><br>
> We're really going off-topic now, but I wished to post this, to reassure<br>
> other users who may be clueless and frustrated. Thank you for confirming.<br>
><br>
> cheers<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/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
><br>
> *** save italian brains ***<br>
> <a href="http://saveitalianbrains.wordpress.com/" target="_blank">http://saveitalianbrains.wordpress.com/</a><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" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
------------------------------<br>
<br>
Message: 8<br>
Date: Wed, 21 Oct 2009 17:57:55 +0200<br>
From: <a href="mailto:marsamos@democritos.it">marsamos@democritos.it</a><br>
Subject: Re: [Pw_forum] "cannot open xml_recover file for writing"<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:20091021175755.x7sl43e3kgso8csw@mail.democritos.it">20091021175755.x7sl43e3kgso8csw@mail.democritos.it</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format="flowed"<br>
<br>
Dear all, I also find big i-o problems on sp6 (running GW) in<br>
particular when handling big files ... sometimes it works sometimes it<br>
does not work!!!!! HPC ;-)<br>
<br>
Layla<br>
<br>
Quoting Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>>:<br>
<br>
><br>
> Dear Lorenzo et al,<br>
><br>
> I can confirm that I also manage to run exactly the same system on a<br>
> Linux cluster (ifort 10.*, MKL) that caused the problem on the IBM Power6.<br>
> Unfortunately the latter is the only machine where I could run the<br>
> biiiiiig system... Well, I'll think of something. Thanks to all for the<br>
> support!!<br>
><br>
> Greetings,<br>
><br>
> apsi<br>
><br>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
> Ari P Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
> Physikalisch-Chemisches Institut der Universitaet Zuerich<br>
> Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935<br>
><br>
> On Wed, 21 Oct 2009, Lorenzo Paulatto wrote:<br>
><br>
>> In data 21 ottobre 2009 alle ore 16:45:58, Prasenjit Ghosh<br>
>> <<a href="mailto:prasenjit.jnc@gmail.com">prasenjit.jnc@gmail.com</a>> ha scritto:<br>
>>> the i/o errors on sp6 is most probably due to the problem in the<br>
>>> $CINECA_SCRATCH area.<br>
>>> In fact I'm also getting input output errors there and I think many other<br>
>>> people are also getting it.<br>
>><br>
>> Yep, I suspected it. They started after some maintenance last month, so<br>
>> I'm hoping they will disappear sooner or later.<br>
>><br>
>> We're really going off-topic now, but I wished to post this, to reassure<br>
>> other users who may be clueless and frustrated. Thank you for confirming.<br>
>><br>
>> cheers<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/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
>><br>
>> *** save italian brains ***<br>
>> <a href="http://saveitalianbrains.wordpress.com/" target="_blank">http://saveitalianbrains.wordpress.com/</a><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" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>><br>
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Message: 9<br>
Date: Wed, 21 Oct 2009 14:13:31 -0400 (EDT)<br>
From: Manoj Srivastava <<a href="mailto:manoj@phys.ufl.edu">manoj@phys.ufl.edu</a>><br>
Subject: [Pw_forum] Left and right going Bloch's states from PWCOND<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:Pine.GSO.4.21.0910211324430.20574-100000@neptune.phys.ufl.edu">Pine.GSO.4.21.0910211324430.20574-100000@neptune.phys.ufl.edu</a>><br>
Content-Type: TEXT/PLAIN; charset=US-ASCII<br>
<br>
Dear All,<br>
I am trying to figure out the left and right going Bloch's states in the<br>
lead from PWCOND. For a given (kx,ky)and energy we get kz. The code only<br>
prints out Bloch's state moving in one direction. eg. in one of the<br>
calculation-<br>
k//=(0.375,-0.375)<br>
Nchannels of the left tip = 1<br>
k1(2pi/a) k2(2pi/a) E-Ef (eV)<br>
<br>
0.3157801 0.0000000 0.0000000<br>
<br>
Now if I want Bloch's state moving in right as well as left direction, I<br>
can go to kbloch.f90 subroutine, and print out all the eigen values of<br>
AX=exp(ikd)BX, and out of those the ones with real solution would be our<br>
Bloch's state, so I get for each channel two solutions-<br>
kval (-0.275409421993275,1.823688001395235E-010)<br>
kval (0.315780119742506,-3.611201785292708E-012)<br>
<br>
To figure out the direction, I can calculate current associated with these<br>
Bloch's sate and if the current is +ive it is right moving , and if '-'ive<br>
its left moving Bloch's state. I can print out current from jbloch.f90<br>
subroutine which are -<br>
current eigenvalue -1.86502143831863 1.59149029314457<br>
<br>
So, clearly the first state with kval=-0.2754094 is left moving and the<br>
other one right moving. Upto here its clear to me how to identify left and<br>
right moving states.<br>
<br>
I get confused when for a given (kx,ky,E), I have more than one Bloch'<br>
state. In another calculation where i get multiple Bloch's state-<br>
Nchannels of the left tip = 5<br>
k1(2pi/a) k2(2pi/a) E-Ef (eV)<br>
<br>
-0.0746301 0.0000000 0.0000000<br>
0.1205527 0.0000000 0.0000000<br>
0.3112908 0.0000000 0.0000000<br>
0.4200218 0.0000000 0.0000000<br>
-0.4935150 0.0000000 0.0000000<br>
<br>
so i did the same trick i did above to first print out kz and then<br>
current, which gives me -<br>
kval (-0.420023481074359,1.979595081419732E-010) (call it a)<br>
kval (0.420023367986768,2.500979698670295E-011) (b)<br>
kval (-0.306507431678779,-1.236804629184431E-011) (c)<br>
kval (-0.125376071175573,-6.134512510438736E-011) (d)<br>
kval (-7.945001124706894E-002,6.683546930037856E-011)(e)<br>
kval (0.106554601758169,-6.427946951285107E-011) (f)<br>
kval (8.866867725358024E-002,8.342250371574646E-011) (g)<br>
kval (0.325333314672671,1.260810749228185E-011) (h)<br>
kval (-0.488725859521576,1.769197678346003E-010) (i)<br>
kval (0.479509832763231,1.765499400037283E-010) (j)<br>
<br>
current eigenvalue -9.31389492882581 -1.24296522993488<br>
-1.21324078359658 -1.11950286753963 -1.08166842367443<br>
1.08187482164864 1.11973146584263 1.21295295042188<br>
1.24280031534940 9.313897787790<br>
<br>
So, the first 5 are left moving and rest are right moving. But I dont know<br>
the pairs. for example for left moving state a, what is the corresponding<br>
right moving state whether its f or g ... j ?<br>
<br>
Any help would be appreciated.<br>
<br>
Regards,<br>
Manoj Srivastava<br>
University of Florida, Gainesville.<br>
<br>
<br>
<br>
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End of Pw_forum Digest, Vol 28, Issue 54<br>
****************************************<br>
</blockquote></div><br><br clear="all"><br>-- <br>Sincerely<br><br>Jay<br><br>
</div>