[Wien] "so: Undefined variable" error

Hi, I have upgraded to 23.1 and encountered an error running qtl running LAPW2 in parallel mode STOP LAPW2 - FERMI; weights written FERMI only 0.229u 0.063s 0:00.13 215.3%0+0k 0+1312io 0pf+0w running QTL in parallel mode calculating QTL's from parallel vectors so: Undefined variable. 0.015u

Re: [Wien] Parallel execution on new Intel CPUs

Don't use Intel Hyper threading. Unless something drastic has changed it gets in the way. Beyong that there is no single answer. For small problems k-pt parallel is better, perhaps 2 threads. For medium problems (10-25 unique atoms) mpi with/without omp is better. For a large slab (50+ unique)

[Wien] Parallel execution on new Intel CPUs

Dear All, I am now using a machine with i7-13700K. This CPU has 8 performance cores (P-cores) and 8 efficient cores (E-cores). In addition each P-core has 2 threads, so there is 24 threads alltogether. It is hard to find some reasonable info online, but probably a P-core is approx. 2x faster

Re: [Wien] QTL quantization axis for Y_lm orbitals

Dear Prof. Blaha, Thank you for your comments. Are the functions u and u-dot provided in some output file? Manual mentions different types of u and u-dot for the cases of Psi^LO and Psi^lo. Manual also mentions that u and u-dot are obtained by numerical integration of radial Schrodinger