Dear Prof. Marks, Thank you for your advise.
I am using WIEN2k(21.1) + ifort(composer_se_2013.0.079) + mkl (11.0.0.079), which is compiled by using the options: "-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -qopenmp -L$(MKLROOT)/lib/intel64 -lpthread -lm -ldl -liomp5 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core". ELPA is not being used. And I am running the 'runsp' coommand in the single mode, not the mpi parallel mode, with k-point parallel only. I have checked the case.output1up/dn and the case.outputso files, all the parameters about the basis are same. Best regards, Yingying Cao
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
