[SIESTA-L] NoseParrinelloRahman (npr MD) cell explodes

Dear All， I used npr algorithm for graphite cell, but cell explodes # MgCO3 in primitive cell. SZ. Nose-Parrinello-Rahman. # SystemName MgCo3 R-3c -- SZ, 50 R -- NPR at 10 Gpa, 500K SystemLabel md_npr NumberOfSpecies 1 NumberOfAtoms 12 %block ChemicalSpeciesLabel 1 6 C %endblock

[SIESTA-L] MaX Siesta webinar -- Sept 22 @3pm CEST

Dear Siesta colleagues, The MaX (Materials at the eXascale) EU Center of Excellence is organizing a series of webinars on its flagship codes. Next week (22 September, 15:00 CEST) we are offering one on the latest developments in Siesta. More details and registration information can be found