Developer of the CRYSTAL code!
Hi DLP,
NEWK
0 n
is used to specify an anisotropic shrinking factor. However in you input you are not providing the three parameters required for this, which makes the usage unclear.
Could you please attach the output file you are referring to, so that I can take a closer look?
Hi Jack,
compiling from objects on Apple Silicon is possible, but there are two critical requirements:
You must use OpenMPI built with the same GNU Fortran version used to compile the object files (in particular gfortran 12.1)
You must use the MPI compiler wrappers (mpif90, mpicc, mpicxx) instead of the plain compilers for the final linking stage
The default include file is almost correct. The only necessary changes are the compiler definitions. Replace the first lines with:
F90 = mpif90
LD = $(F90)
PLD = mpif90
Keep the rest unchanged.
Important notes
The OpenMPI you use must be built against gfortran 12.1. You can check with:
mpif90 --show
or
mpif90 --version
and verify that it points to gfortran-12.
Do not mix different GNU Fortran versions (e.g. gfortran 13 or Apple clang).
A mismatch here is the most common cause of runtime failures.
Hi Jack,
the parallel version of CRYSTAL23 shipped for Apple Silicon is built with OpenMPI 4.1.1, therefore it is essential that the code is executed using the same mpirun version (or at least the same major version, ie 4.x.x).
If a different OpenMPI installation is used (for example the Homebrew 5.x one), the program may start but fail internally, leading to errors such as the abnormal SCF termination you originally observed.
Concerning the message ls: No match. this is just a standard shell warning printed when the ls command does not find the files it is looking for.
It is probably produced by the run script when it tries to list some output or scratch files that may not exist (for example if the job stops before all files are written).
It is not an error of CRYSTAL itself.
You may try searching inside the run script to locate the line containing the ls command. From the path and filename it is trying to list, you can understand whether the file is genuinely not produced or if the script is looking in the wrong path.
Hope this helps.
Dear user,
the error message reported in the output (i.e., "ERROR **** geometry **** FORMAT ERROR IN INPUT DECK") clearly indicates an issue in the input file. In particular, in the geometry block, after specifying the lattice parameters and before listing the fractional coordinates of the atoms, you must include the number of atoms in the primitive cell (which, in your case, is 6).
Hope this helps.
Best regards,
Hi masoud37,
Unfortunately, range separated hybrids (as HSE06) are not supported in two-components calculations (ie SOC), as stated at page 166 of the User manual.
Please consider using a global hybrid instead, as PBE0 or any other "custom" percentage of exact exchange in any GGA functional using the keyword HYBRID (refer to page 135 of the manual).
Hope this helps.
Hi,
Let me just add that of course in P1 there are no special high-symmetry points to guide you in the definition of the path, so you need to be a little creative. For instance, you can start from Gamma (0 0 0) and go to the edge of the FBZ along the b1 reciprocal lattice (1/2 0 0), to then go to (1/2 1/2 0), then to (0 1/2 0) then back to Gamma (0 0 0) and then to the edge along the b3 reciprocal lattice (0 0 1/2). Or something else! 
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)
