<span style="font-family: arial,sans-serif; font-size: 13px; border-collapse: collapse;">Dear Paolo </span><br><br><div>Thank you for answering me. Cug is China University of Geosciences.</div><div>
<br></div><div>I don't have the working compilers. I tried to update the gcclib and gcc, it seems work well for other packages, like BLAS, fftw, however, when compile lapack-3.2.1, it reports <br><br>make[1]: Entering directory `/home/jy/espresso/lapack-3.2.1/SRC'<br>
mpif90 -O2 -c ../INSTALL/second_INT_ETIME.f -o ../INSTALL/second_INT_ETIME.o<br>PGF90-S-0126-Name etime is not an intrinsic function (../INSTALL/second_INT_ETIME.f: 23)<br> 0 inform, 0 warnings, 1 severes, 0 fatal for second<br>
make[1]: *** [../INSTALL/second_INT_ETIME.o] Error 2<br>make[1]: Leaving directory `/home/jy/espresso/lapack-3.2.1/SRC'<br>make: *** [lapacklib] Error 2<br><br>so, I have to comment the lines in second_INT_ETIME.f and dsecnd_INT_ETIME.f. Then the compiling of lapack gives no error, but compile of make.sys gives error:<br>
<br>../Modules/fft_scalar.o: In function `fft_scalar_cft_1z_':<br>fft_scalar.F90:(.text+0x1a6): undefined reference to `zfft1mx_'<br>fft_scalar.F90:(.text+0x231): undefined reference to `zfft1mx_'<br>fft_scalar.F90:(.text+0x32f): undefined reference to `zfft1mx_'<br>
fft_scalar.F90:(.text+0x3dd): undefined reference to `zfft1mx_'<br>../Modules/fft_scalar.o: In function `fft_scalar_cft_2xy_':<br>fft_scalar.F90:(.text+0x696): undefined reference to `zfft1mx_'<br>../Modules/fft_scalar.o:fft_scalar.F90:(.text+0x701): more undefined references to `zfft1mx_' follow<br>
../Modules/fft_scalar.o: In function `fft_scalar_cfft3d_':<br>fft_scalar.F90:(.text+0xeea): undefined reference to `zfft3dy_'<br>fft_scalar.F90:(.text+0xfa5): undefined reference to `zfft3dy_'<br>fft_scalar.F90:(.text+0x10e3): undefined reference to `zfft3dy_'<br>
fft_scalar.F90:(.text+0x11cf): undefined reference to `zfft3dy_'<br>../Modules/fft_scalar.o: In function `fft_scalar_cfft3ds_':<br>fft_scalar.F90:(.text+0x142c): undefined reference to `zfft1mx_'<br>fft_scalar.F90:(.text+0x14a8): undefined reference to `zfft1mx_'<br>
fft_scalar.F90:(.text+0x1551): undefined reference to `zfft1mx_'<br>fft_scalar.F90:(.text+0x15cd): undefined reference to `zfft1mx_'<br>fft_scalar.F90:(.text+0x1682): undefined reference to `zfft1mx_'<br>../Modules/fft_scalar.o:fft_scalar.F90:(.text+0x16fe): more undefined references to `zfft1mx_' follow<br>
../Multigrid/mglib.a(maind.o): In function `mgmain_':<br>maind.F90:(.text+0x13c): undefined reference to `tstart_'<br>maind.F90:(.text+0x1ef): undefined reference to `readit_'<br>maind.F90:(.text+0x269): undefined reference to `mgsize_'<br>
maind.F90:(.text+0x652): undefined reference to `readit_'<br>maind.F90:(.text+0x7a1): undefined reference to `fillco_'<br>maind.F90:(.text+0x7be): undefined reference to `tstop_'<br>maind.F90:(.text+0x7d3): undefined reference to `tstart_'<br>
maind.F90:(.text+0x8a3): undefined reference to `cgmgdriv_'<br>maind.F90:(.text+0x91b): undefined reference to `tstop_'<br>/opt/mpich-1.2.5.2/lib/libmpich.a(farg.o): In function `mpir_iargc_':<br>farg.f:(.text+0xe): undefined reference to `for_iargc'<br>
make[1]: *** [pw.x] Error 2<br>make[1]: Leaving directory `/home/jy/espresso/espresso-4.1.1/PW'<br>make: *** [pw] Error 2<br><br>I guess there must be something wrong with the compiler, (maybe ifort). <br></div><div><br>
<div class="gmail_quote">On Thu, Oct 22, 2009 at 11:57 PM, <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="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" target="_blank">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" target="_blank">http://www.democritos.it/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" target="_blank">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" target="_blank">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. Missing Wannier90 in Q-E 4.1.1? (Miguel Mart?nez)<br>
2. Re: Problem on compiling pwscf (Paolo Giannozzi)<br>
3. Re: check on starting_magnetization (Paolo Giannozzi)<br>
4. Re: Missing Wannier90 in Q-E 4.1.1? (Paolo Giannozzi)<br>
5. Re: Left and right going Bloch's states from PWCOND<br>
(Manoj Srivastava)<br>
6. Re: GW calculations (Andrea Marini)<br>
7. Re: Left and right going Bloch's states from PWCOND<br>
(Alexander Smogunov)<br>
8. hard drive becomes read only during parallel QE 4.1.1 run<br>
with openmpi-1.3.3 intelv11 compilers (Derek Stewart)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 22 Oct 2009 15:43:21 +0200<br>
From: Miguel Mart?nez <<a href="mailto:miguel.martinez@ehu.es" target="_blank">miguel.martinez@ehu.es</a>><br>
Subject: [Pw_forum] Missing Wannier90 in Q-E 4.1.1?<br>
To: PWscf Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <20091022154321.4af18593@lcpybm><br>
Content-Type: text/plain; charset=UTF-8<br>
<br>
Hello everybody,<br>
<br>
I noticed yesterday that there was a new bugfix release of q-e on the<br>
website, although it yielded a 403 error. It's fine, q-e forge was<br>
working OK and today 4.1.1 was available from the Q-E website. When<br>
trying to build wannier90, however, I noticed that the W90/src folder<br>
is actually empty.<br>
<br>
I feel like I'm missed something, since espresso-4.1 did contain those<br>
F90 files and I've seen no mention of removing W90 in either the<br>
release notes or the changelog. Is there any reason why W90 has been<br>
left out? In any case, the sources from q-e 4.1 seem to work fine.<br>
<br>
Regards,<br>
<br>
Miguel<br>
<br>
--<br>
----------------------------------------<br>
Miguel Mart?nez Canales<br>
Condensed Matter Physics Dpt.<br>
UPV/EHU<br>
Faculty of Science and Technology<br>
Apdo. 644<br>
48080 Bilbao (Spain)<br>
Fax: +34 94 601 3500<br>
Tlf: +34 94 601 5326<br>
----------------------------------------<br>
<br>
"If you have an apple and I have an apple and<br>
we exchange these apples then you and I will<br>
still each have one apple. But if you have an<br>
idea and I have an idea and we exchange these<br>
ideas, then each of us will have two ideas."<br>
<br>
George Bernard Shaw<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Thu, 22 Oct 2009 15:52:31 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] Problem on compiling pwscf<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:5D58BB98-D044-4D18-85F1-BDEA4CC0211A@democritos.it" target="_blank">5D58BB98-D044-4D18-85F1-BDEA4CC0211A@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br>
<br>
<br>
On Oct 22, 2009, at 3:07 , JAY wrote:<br>
<br>
> The affiliate is Cug.<br>
<br>
???<br>
<br>
> By the way, I want to learn more about how to switch the options in<br>
> make.sys,<br>
> but I cannot find any document that can help. Is there some?<br>
<br>
there are pages and pages in the user guide (in Doc/) about compilation.<br>
See also the make.sys file itself.<br>
<br>
> The system is FC10, the kernel is 2.6.27.35-170.2.94.fc10.x86_64<br>
<br>
It is not the kernel or the operating system that compiles a code: it<br>
is the compiler.<br>
Do you have working compilers? apparently not, since configure says so.<br>
Problem solved: you cannot compile anything, until you fix your<br>
compiler(s)<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: 3<br>
Date: Thu, 22 Oct 2009 15:54:02 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] check on starting_magnetization<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:79C742CD-086B-4E23-B5C5-FE62387849D4@democritos.it" target="_blank">79C742CD-086B-4E23-B5C5-FE62387849D4@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; format=flowed<br>
<br>
<br>
On Oct 22, 2009, at 14:20 , Guido Roma wrote:<br>
<br>
> Wouldn't it be better to put, in PW/input.f90, instead of the line :<br>
><br>
> ALL(starting_magnetization == sm_not_set) ) THEN<br>
><br>
> the following :<br>
><br>
> ALL(starting_magnetization(0:nt) == sm_not_set) ) THEN<br>
<br>
definitely so (with a small correction: 1:nt, not 0:nt) - 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: Thu, 22 Oct 2009 15:58:02 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] Missing Wannier90 in Q-E 4.1.1?<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:B1460C3B-DE65-4609-8FC1-7A2540F0B207@democritos.it" target="_blank">B1460C3B-DE65-4609-8FC1-7A2540F0B207@democritos.it</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
<br>
On Oct 22, 2009, at 15:43 , Miguel Mart?nez wrote:<br>
<br>
> Is there any reason why W90 has been left out?<br>
<br>
it is a bug in the script that produces the pakcages.<br>
Sources of W90 are *.F90, in all other cases are *.f90.<br>
Thank you for reporting this. It will be fixed soon(er or later)<br>
<br>
> In any case, the sources from q-e 4.1 seem to work fine.<br>
<br>
they are the same: nothing has changed in W90 recently<br>
<br>
Paolo<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: 5<br>
Date: Thu, 22 Oct 2009 11:34:46 -0400 (EDT)<br>
From: Manoj Srivastava <<a href="mailto:manoj@phys.ufl.edu" target="_blank">manoj@phys.ufl.edu</a>><br>
Subject: Re: [Pw_forum] Left and right going Bloch's states from<br>
PWCOND<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:Pine.GSO.4.21.0910221129480.1387-100000@neptune.phys.ufl.edu" target="_blank">Pine.GSO.4.21.0910221129480.1387-100000@neptune.phys.ufl.edu</a>><br>
Content-Type: TEXT/PLAIN; charset=US-ASCII<br>
<br>
Dear Alexander,<br>
Thanks for your answer. I just want to make sure. Imagine we have total<br>
number of channels in the left lead 2, so total number of Bloch's state<br>
are 4. 2 of them left going say a and b, and 2 right going say c and d.<br>
So, are you saying that for left going state a, the corresponding right<br>
going state is c? Are they ordered this way?<br>
<br>
Regards,<br>
Manoj<br>
<br>
<br>
On Thu, 22 Oct 2009, Alexander<br>
Smogunov wrote:<br>
<br>
> Dear Manoj.<br>
><br>
> The output of complex k vectors is performed in<br>
> summary_band.f90 routine. If you want to see all<br>
> the complex k vectors, not only propagating ones,<br>
> you can change at the end of this routine:<br>
><br>
> -------------------<br>
> do i = 1, nchanl<br>
> WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev<br>
> enddo<br>
> -------------------<br>
><br>
> to<br>
> -------------------<br>
><br>
> do i = 1, 2*nstl<br>
> WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev<br>
> enddo<br>
> -------------------<br>
><br>
> Altogether there are 2*nstl (or 2*nstr) Bloch states in the left<br>
> (or right) lead. First half, [1,nstl], are propagating or decaying to<br>
> the right states, another half, [nstl+1,2*nstl], - propagating or<br>
> decaying to the left. In each group, first nchanl states are propagating<br>
> states.<br>
><br>
> The propagating states are normalized by the current and are arranged in<br>
> the above order at the end of jbloch.f90 routine, after the following<br>
> lines:<br>
><br>
> !<br>
> ! Right ordering (+, >, -, <)<br>
> !<br>
><br>
><br>
><br>
> Notice, that in the last versions the code gives in output<br>
> both propagating to the right and to the left states.<br>
><br>
> Hope this helps,<br>
> Alexander<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> On Wed, 2009-10-21 at 14:13 -0400, Manoj Srivastava wrote:<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>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
> e-mail: <a href="mailto:smogunov@sissa.it" target="_blank">smogunov@sissa.it</a><br>
> home-page: <a href="http://people.sissa.it/%7Esmogunov" target="_blank">http://people.sissa.it/~smogunov</a><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
<br>
Message: 6<br>
Date: Thu, 22 Oct 2009 17:35:36 +0200 (CEST)<br>
From: Andrea Marini <<a href="mailto:Andrea.Marini@roma2.infn.it" target="_blank">Andrea.Marini@roma2.infn.it</a>><br>
Subject: Re: [Pw_forum] GW calculations<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:alpine.DEB.2.00.0910221733240.4089@BIGANOMALY.roma2.infn.it" target="_blank">alpine.DEB.2.00.0910221733240.4089@BIGANOMALY.roma2.infn.it</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
On Thu, 22 Oct 2009, dev sharma wrote:<br>
<br>
> hi 2 all,<br>
> ?Can anybody suggest the any example for GW calculations.<br>
<br>
Dear Dev,<br>
<br>
which code are you talking about ? Of course there is no unique<br>
input file for a GW calculation. It depends on the code and, more<br>
importantly, on the system you want to study.<br>
<br>
So, please, be more precise and tell us something more ;)<br>
<br>
Cheers<br>
<br>
Andrea<br>
<br>
--------------------------------------------------------------------------<br>
Andrea MARINI<br>
<br>
Physics Department, University of Rome "Tor Vergata" (Italy)<br>
- phone: +39-0672594894 - fax: +39-062023507 -<br>
<br>
- <a href="mailto:andrea.marini@roma2.infn.it" target="_blank">andrea.marini@roma2.infn.it</a> -- <a href="http://www.yambo-code.org/people/andrea" target="_blank">http://www.yambo-code.org/people/andrea</a> -<br>
<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Thu, 22 Oct 2009 17:47:05 +0200<br>
From: Alexander Smogunov <<a href="mailto:smogunov@sissa.it" target="_blank">smogunov@sissa.it</a>><br>
Subject: Re: [Pw_forum] Left and right going Bloch's states from<br>
PWCOND<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <1256226425.3829.27.camel@alex-laptop><br>
Content-Type: text/plain<br>
<br>
On Thu, 2009-10-22 at 11:34 -0400, Manoj Srivastava wrote:<br>
> Dear Alexander,<br>
> Thanks for your answer. I just want to make sure. Imagine we have total<br>
> number of channels in the left lead 2, so total number of Bloch's state<br>
> are 4. 2 of them left going say a and b, and 2 right going say c and d.<br>
> So, are you saying that for left going state a, the corresponding right<br>
> going state is c? Are they ordered this way?<br>
<br>
what do you mean by corresponding? Left and right moving Bloch<br>
states are in general not related one to another, you can even have<br>
different number of them ... Only if you have some symmetry S which<br>
brings kz to -kz conserving k_parallel, then the state with<br>
\psi_{-kz} will be S \psi{kz}. This is true for example at 2D G point<br>
when you have time reversal operation.<br>
<br>
Now the code simply arranges the propagating states in the order of<br>
increasing |k_z|...<br>
<br>
Regards, Alexander<br>
<br>
<br>
><br>
> Regards,<br>
> Manoj<br>
><br>
><br>
> On Thu, 22 Oct 2009, Alexander<br>
> Smogunov wrote:<br>
><br>
> > Dear Manoj.<br>
> ><br>
> > The output of complex k vectors is performed in<br>
> > summary_band.f90 routine. If you want to see all<br>
> > the complex k vectors, not only propagating ones,<br>
> > you can change at the end of this routine:<br>
> ><br>
> > -------------------<br>
> > do i = 1, nchanl<br>
> > WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev<br>
> > enddo<br>
> > -------------------<br>
> ><br>
> > to<br>
> > -------------------<br>
> ><br>
> > do i = 1, 2*nstl<br>
> > WRITE( stdout,'(3f12.7)') DBLE(kvall(i)), AIMAG(kvall(i)), eev<br>
> > enddo<br>
> > -------------------<br>
> ><br>
> > Altogether there are 2*nstl (or 2*nstr) Bloch states in the left<br>
> > (or right) lead. First half, [1,nstl], are propagating or decaying to<br>
> > the right states, another half, [nstl+1,2*nstl], - propagating or<br>
> > decaying to the left. In each group, first nchanl states are propagating<br>
> > states.<br>
> ><br>
> > The propagating states are normalized by the current and are arranged in<br>
> > the above order at the end of jbloch.f90 routine, after the following<br>
> > lines:<br>
> ><br>
> > !<br>
> > ! Right ordering (+, >, -, <)<br>
> > !<br>
> ><br>
> ><br>
> ><br>
> > Notice, that in the last versions the code gives in output<br>
> > both propagating to the right and to the left states.<br>
> ><br>
> > Hope this helps,<br>
> > Alexander<br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> > On Wed, 2009-10-21 at 14:13 -0400, Manoj Srivastava wrote:<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>
> > > Pw_forum mailing list<br>
> > > <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
> > e-mail: <a href="mailto:smogunov@sissa.it" target="_blank">smogunov@sissa.it</a><br>
> > home-page: <a href="http://people.sissa.it/%7Esmogunov" target="_blank">http://people.sissa.it/~smogunov</a><br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
e-mail: <a href="mailto:smogunov@sissa.it" target="_blank">smogunov@sissa.it</a><br>
home-page: <a href="http://people.sissa.it/%7Esmogunov" target="_blank">http://people.sissa.it/~smogunov</a><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 8<br>
Date: Thu, 22 Oct 2009 11:47:36 -0400<br>
From: "Derek Stewart" <<a href="mailto:stewart@cnf.cornell.edu" target="_blank">stewart@cnf.cornell.edu</a>><br>
Subject: [Pw_forum] hard drive becomes read only during parallel QE<br>
4.1.1 run with openmpi-1.3.3 intelv11 compilers<br>
To: <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:B0D4D341162A4A5682323F999D8ADC53.MAI@itx.net" target="_blank">B0D4D341162A4A5682323F999D8ADC53.MAI@itx.net</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hi everyone,<br>
<br>
I have recently been trying out the new version of QE (4.1.1) with different MPI libraries (mpich, openmpi) etc. I recently came across a strange problem where a QE run for nickel test case (large k-mesh 48x48x48) would crash when I ran it in parallel across 5 nodes (10 processors) with openmpi-1.3.3 and Intel v11 compiles/MKL 10.2. It appears that the hard drive on the last node becomes read-only and QE can no longer write to the local wavefunction files.<br>
<br>
After the run, the local scratch drive remains read only and I end up having to reboot the system to eliminate this problem. I have been able to reproduce this problem on the same node. However, when I remove this node from the list, QE runs fine. Also, running QE with mpich2 doesn't have a problem on that node.<br>
<br>
I suspect that it could be a hardware issue (harddrive close to dying perhaps) or an issue with openmpi, but I wanted to check to see anyone else has run into this problem while using QE.<br>
<br>
For additional technical info, this is on a system with Redhat Enterprise 4, 2 Xeon processors (3 GHz), 2GB ram.<br>
<br>
Thanks,<br>
<br>
Derek<br>
<br>
<br>
<br>
################################<br>
Derek Stewart, Ph. D.<br>
Scientific Computation Associate<br>
** New Webpage **<br>
<a href="http://sites.google.com/site/dft4nano/" target="_blank">http://sites.google.com/site/dft4nano/</a><br>
250 Duffield Hall<br>
Cornell Nanoscale Facility (CNF)<br>
Ithaca, NY 14853<br>
stewart (at) <a href="http://cnf.cornell.edu" target="_blank">cnf.cornell.edu</a><br>
(607) 255-2856<br>
<br>
<br>
<br>
------------------------------<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
End of Pw_forum Digest, Vol 28, Issue 58<br>
****************************************<br>
</blockquote></div><br><br clear="all"><br>-- <br>Sincerely yours<br><br>Jay<br><br>
</div>