Dear All. I am running vc-relax calculation for Ta3N5 with an extra charge (tot_charge=-1). The calculation went well during the BFGS Geometry Optimization. However, in the "final scf calculation at the relaxed structure" my job crashed with the error
* %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* * Error in routine read_rho_xml (1):* * dimensions do not match* * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* I was using 576 processors, with -npool 4 -npw 32 -ndiag 16. Does anyone know which could be the problem in this case? I will really appreciate any help in this issue on this. Best wishes, Juliana Morbec ----- Juliana M. Morbec, Ph.D. Postdoctoral Researcher Institute for Molecular Engineering, The University of Chicago -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141007/6dd102da/attachment.html
