Hi 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.
/home/sellmyer/sahota/softwares/espresso-4.3.2/examples/example12 : starting This example shows how to use pw.x and pwcond.x to calculate the complex bands and the transmission coefficient of an open quantum system. executables directory: /home/sellmyer/sahota/softwares/espresso-4.3.2/bin pseudo directory: /home/sellmyer/sahota/softwares/espresso-4.3.2/pseudo temporary directory: /home/sellmyer/sahota/tmp checking that needed directories and files exist... done running pw.x as: /home/sellmyer/sahota/softwares/espresso-4.3.2/bin/pw.x running pwcond.x as: /home/sellmyer/sahota/softwares/espresso-4.3.2/bin/pwcond.x cleaning /home/sellmyer/sahota/tmp... done running the scf calculation for Al... done running pwcond.x to calculate the complex bands of Al... done running the scf calculation for Al monatomic wire... done running pwcond.x to calculate the complex bands of Al wire... done running the scf calculation for Ni bulk... done running pwcond.x to calculate the complex bands of Ni... done running the scf calculation for Al monatomic wire... done running the scf calculation for Al wire with H impurity... done running pwcond.x to calculate transmission of a perfect Al wire ...######################################################################################################################## # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR IN: iotk_scan_dat_aux (iotk_dat+REAL2_0.f90:1403) # CVS Revision: 1.27 # ERROR IN: iotk_scan_dat (iotk_dat+REAL2_0.f90:1582) # CVS Revision: 1.27 # Error reading data name=z.1 rkind=8 rlen=-1 ######################################################################################################################## -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- Error condition encountered during test: exit status = 1 Aborting On Mon, Apr 9, 2012 at 11:06 AM, pankaj sahota <pankajsahota at gmail.com>wrote: > Hi, > > I am running the transport calculation of carbon chains. I am gettig the > following error with espresso-4.3.2: > > ######################################################################################################################## > # FROM IOTK LIBRARY, VERSION 1.2.0 > # UNRECOVERABLE ERROR (ierr=1) > # ERROR IN: iotk_scan_dat_aux (iotk_dat+REAL2_0.f90:1403) > # CVS Revision: 1.27 > # ERROR IN: iotk_scan_dat (iotk_dat+REAL2_0.f90:1582) > # CVS Revision: 1.27 > # Error reading data > name=z.1 > rkind=8 > rlen=-1 > > ######################################################################################################################## > -------------------------------------------------------------------------- > MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD > with errorcode 1. > > NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. > You may or may not see output from other processes, depending on > exactly when Open MPI kills them. > -------------------------------------------------------------------------- > -------------------------------------------------------------------------- > mpiexec has exited due to process rank 0 with PID 23750 on > node c2411.tusker.hcc.unl.edu exiting improperly. There are two reasons > this could occur: > > 1. this process did not call "init" before exiting, but others in > the job did. This can cause a job to hang indefinitely while it waits > for all processes to call "init". By rule, if one process calls "init", > then ALL processes must call "init" prior to termination. > > 2. this process called "init", but exited without calling "finalize". > By rule, all processes that call "init" MUST call "finalize" prior to > exiting or it will be considered an "abnormal termination" > > This may have caused other processes in the application to be > terminated by signals sent by mpiexec (as reported here). > > > But I the program runs perfectly fine with espresso-4.2. > > Please help me to resolve the problem. > Thanks in advance. > Pankaj. > > -- > Pankaj Kumar > DST Project Fellow(Ph.D.) > Department of Physics > The LNM IIT Jaipur > Mob. No. +91 9736694726 > > > -- Pankaj Kumar DST Project Fellow(Ph.D.) Department of Physics The LNM IIT Jaipur Mob. No. +91 9736694726 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120409/4d3cdba6/attachment.htm
