Poking further, since the last error is that of MPI and not of CRYSTAL, I launched the same input with NEWK 8 8 as a single-core process (with Pproperties), and this time the error was different: 85-C( 3 2 4) 86-C( 4 2 4) 87-C( 5 2 4) 88-C( 3 3 4) 89-C( 4 3 4) 90-R( 4 4 4) ERROR **** PROJVR **** NULL COMPONENT 0.222045E-15 0.100000E-07 for ROTREF ATOMS 10 # this is Manganese 0 0 0 # I also tried this with different cell indices 12 # P5 0 0 0 8 # P2 0 0 0 and then 85-C( 3 2 4) 86-C( 4 2 4) 87-C( 5 2 4) 88-C( 3 3 4) 89-C( 4 3 4) 90-R( 4 4 4) ERROR **** RHOLSK **** BASIS SET LINEARLY DEPENDENT for the following input: ROTREF ATOMS 10 1 0 0 12 1 0 1 8 1 1 0 As well as for other indices

Hi, We have run some tests and we have identified the origin of the problem. The calculation fails in the evaluation of the Fermi energy in the NEWK option (so before getting to the BOLTZTRA step) because of large memory requirements due to a very large number of k-points being asked and because of the replicated-memory parallel implementation of that bit of code. In that part of the code, with Pproperties (parallel version), data are replicated in memory by each process. We have run tests on this system in parallel with different number of processes (on a computing node with 128 CPU cores) and for different shrinking factor parameters of the NEWK keyword. Results are summarized in the table below: [image: analysis.png] "ok" marks combinations for which the calculation run without errors. The trend is clear and can be rationalized as follows: reducing the number of k points reduces memory requirments reducing the number of MPI processes effectively increases the available memory/process Hope this clarifies things and helps find a way forward,

Hi andrejsc, There is no "hardcoded" switch in the TOLINTEG keyword, I suspect that the quote from the manual comes from the "old days", when a threshold of \( 10^{-20} \) was considered absurdly small. However, with advances in hardware and the increasingly complex structures we want to compute, such thresholds are sometimes necessary. A small note: don't warry about going past machine precision with these small numbers. All evaluations of integral thresholds in the code are performed at the logaritmic level (ie only on the exponent), so you should be fine even with a value of 1 million in TOLINTEG (though maybe not fine in terms of computation time)