Dear Users When I am trying to get band structure of example file for si ( http://www.vlab.msi.umn.edu/events/download/tutorial_pwscf_ex.pdf), in nscf step I am getiing this problem.
[scs1 at srtmun examples_pwscf_ex]$ pw.x <si.nscf.in >si.nscf.out & [1] 8096 [scs1 at srtmun examples_pwscf_ex]$ ######################################################################################################################## # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR IN: iotk_scan_end (iotk_scan.f90:241) # CVS Revision: 1.23 # foundl # ERROR IN: iotk_close_read (iotk_files.f90:746) # CVS Revision: 1.20 ######################################################################################################################## application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 [1]+ Exit 1 pw.x < si.nscf.in > si.nscf.out [scs1 at srtmun examples_pwscf_ex]$ >From forum searching, I found that it is due to mismatch of compiler version and latest version of compilers will solve this issue. I have compiled espresso-5.0-GPU on CentOS release 5.5 by using intel-composer_xe_2013.1.117 vesion with gfortan-4.1.2 as secondary compiler. But still I am getting this problem. Can anybody suggest something to overcome this problem? -- With Best Regards Dr. G. Krishna Chaitanya Assistant Professor School of Chemical Sciences SRTM University Nanded-431 606 India. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130313/beb954ce/attachment.html
