<font color="#330099">Hi <br><br>while looking at the problem of pwcond.x , I found the the calculation runs for ifospin=1 but it shows this error for ifspin=2. I also tried with the provided examples. I got the following output of example12 of espresso-4.3.2. I just want to know that to find the transmission of down spin states, do i have some other tag or it this iofspin=2.<br>
<br> <br>/home/sellmyer/sahota/softwares/espresso-4.3.2/examples/example12 : starting<br><br>This example shows how to use pw.x and pwcond.x to calculate the<br>complex bands and the transmission coefficient of an open quantum<br>
system.<br><br> executables directory: /home/sellmyer/sahota/softwares/espresso-4.3.2/bin<br> pseudo directory: /home/sellmyer/sahota/softwares/espresso-4.3.2/pseudo<br> temporary directory: /home/sellmyer/sahota/tmp<br>
checking that needed directories and files exist... done<br><br> running pw.x as: /home/sellmyer/sahota/softwares/espresso-4.3.2/bin/pw.x<br> running pwcond.x as: /home/sellmyer/sahota/softwares/espresso-4.3.2/bin/pwcond.x<br>
<br> cleaning /home/sellmyer/sahota/tmp... done<br> running the scf calculation for Al... done<br> running pwcond.x to calculate the complex bands of Al... done<br> running the scf calculation for Al monatomic wire... done<br>
running pwcond.x to calculate the complex bands of Al wire... done<br> running the scf calculation for Ni bulk... done<br> running pwcond.x to calculate the complex bands of Ni... done<br> running the scf calculation for Al monatomic wire... done<br>
running the scf calculation for Al wire with H impurity... done<br> running pwcond.x to calculate transmission of a perfect Al wire ...########################################################################################################################<br>
# FROM IOTK LIBRARY, VERSION 1.2.0<br># UNRECOVERABLE ERROR (ierr=1)<br># ERROR IN: iotk_scan_dat_aux (iotk_dat+REAL2_0.f90:1403)<br># CVS Revision: 1.27<br># ERROR IN: iotk_scan_dat (iotk_dat+REAL2_0.f90:1582)<br># CVS Revision: 1.27<br>
# Error reading data<br>name=z.1<br>rkind=8<br>rlen=-1<br>########################################################################################################################<br>--------------------------------------------------------------------------<br>
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<br>with errorcode 1.<br><br>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>You may or may not see output from other processes, depending on<br>
exactly when Open MPI kills them.<br>--------------------------------------------------------------------------<br>Error condition encountered during test: exit status = 1<br>Aborting<br><br></font><br><div class="gmail_quote">
On Mon, Apr 9, 2012 at 11:06 AM, pankaj sahota <span dir="ltr"><<a href="mailto:pankajsahota@gmail.com">pankajsahota@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<font color="#330099">Hi,<br><br>I am running the transport calculation of carbon chains. I am gettig the following error with espresso-4.3.2:<br>########################################################################################################################<br>
# FROM IOTK LIBRARY, VERSION 1.2.0<br># UNRECOVERABLE ERROR (ierr=1)<br># ERROR IN: iotk_scan_dat_aux (iotk_dat+REAL2_0.f90:1403)<br># CVS Revision: 1.27 <br># ERROR IN: iotk_scan_dat (iotk_dat+REAL2_0.f90:1582)<br># CVS Revision: 1.27 <br>
# Error reading data<br>name=z.1 <br>rkind=8<br>rlen=-1<br>########################################################################################################################<br>--------------------------------------------------------------------------<br>
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD <br>with errorcode 1.<br><br>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>You may or may not see output from other processes, depending on<br>
exactly when Open MPI kills them.<br>--------------------------------------------------------------------------<br>--------------------------------------------------------------------------<br>mpiexec has exited due to process rank 0 with PID 23750 on<br>
node <a href="http://c2411.tusker.hcc.unl.edu" target="_blank">c2411.tusker.hcc.unl.edu</a> exiting improperly. There are two reasons this could occur:<br><br>1. this process did not call "init" before exiting, but others in<br>
the job did. This can cause a job to hang indefinitely while it waits<br>for all processes to call "init". By rule, if one process calls "init",<br>then ALL processes must call "init" prior to termination.<br>
<br>2. this process called "init", but exited without calling "finalize".<br>By rule, all processes that call "init" MUST call "finalize" prior to<br>exiting or it will be considered an "abnormal termination"<br>
<br>This may have caused other processes in the application to be<br>terminated by signals sent by mpiexec (as reported here).<br><br><br><span style="color:rgb(255,0,0)">But I the program runs perfectly fine with espresso-4.2.</span><br style="color:rgb(255,0,0)">
<br>Please help me to resolve the problem.<br>Thanks in advance.<span class="HOEnZb"><font color="#888888"><br>Pankaj.<br clear="all"></font></span></font><span class="HOEnZb"><font color="#888888"><br>-- <br><font color="#000099">Pankaj Kumar<br>
DST Project Fellow(Ph.D.)<br>Department of Physics<br>The LNM IIT Jaipur<br>
Mob. No. <a href="tel:%2B91%209736694726" value="+919736694726" target="_blank">+91 9736694726</a></font><br><br><br>
</font></span></blockquote></div><br><br clear="all"><br>-- <br><font color="#000099">Pankaj Kumar<br>DST Project Fellow(Ph.D.)<br>Department of Physics<br>The LNM IIT Jaipur<br>Mob. No. +91 9736694726</font><br><br><br>