Hi everyone, I am trying to do some calculations with pwcond to determine the complex band structure for a fairly large unit cell structure (22 atoms). I am using QE version 4.0.4 compiled with the intel compilers (ifort & icc v10.1, mkl 10.0.4) in parallel with lam-mpi 7.1.4. I have no problem running the scf calculation.
However, my pwcond calculation crashes after printing out the atomic positions and the following lines: k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ngper, shell number = 951 256 ngper, n2d = 951 212 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source Stack trace terminated abnormally. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source The run was done in parallel over 10 processors. I have set the stack as unlimited. Looking back through the pwscf archive, it appears that other people have run into segmenation faults at a similar point in their calculation. It was mentioned that pwcond performs a diagonilization over a non-symmetric matrix that occasionally crashes. Has this issue been resolved? Also, are there problems with larger systems for pwcond and total RAM required? All my parameters for the pwcond input file are similar to those used in example12. Any suggestions would be greatly appreciated! Thanks, Derek ################################ Derek Stewart, Ph. D. Scientific Computation Associate http://www.people.cornell.edu/pages/das248/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856