New Release - CPMD v3.15.3

The new release includes: 

• Wider usage of the OMP directives 
• Cleaning Ehrenfest MD 
• Manual (several fixes) 
• Improved CDFT and PCG 
• Bug fix for VIB (purification of the dynamical matrix) 
• Several bug fixes for QM/MM 
• Allow NMR calculations also in LSD 
• New CONFIGURE files 
• Metadynamics with multiple walkers: allow for BO quench 
• Use reflecting walls in the case of release of PBC in 1,2 or 3 dimensions 
• parabolic and hyperbolic restraint for ESP charges 
• add support (minimal) for UPF Version 2 
• Use surface periodic boundary conditions along any plane you wish, (x,y), or (y,z), or (z,x).  This allow for an easier and more flexible handling of surfaces along any cartesian coordinate. 
• Allow for the constraint DISAXIS to be used also in Blue Moon approach (now only in metadynamics) with or without shove. 
• Implement the Kerker mixing to handle metallic systems in the Broyden mixing routine (see Phys. Rev. B 23, 3082 (1981)) 
• Fix several bugs in the path minimizations (minimum free energy paths) 
• Several bug fixes: 
• forces_diag.F -> Inconsistent printing fixed 
• improving some output for user when used hse06 or pbe0 
• massive Nose thermostats in combination with constraints, which affects for instance all "standard" QM/MM setups 
• MAXSP and MAXSPQ 
• compute the electrostaic potential consistently 
• print Wannier (out of bound array) 
• (sign) for ESP charges for PS_TYPE /= 1 
• mm_input and bug fix for meta_exlagr_util 
• fix tempcontrol 
• fix for angstrom -> bohr conversion in one COLVAR 
• fix (writing RESTART every n steps) 
• fix : correct initializationof NOSE in QM/MM - BOMD 
• S6GRIMME keyword for the Grimme's vdW correction is now documented in the manual 

You can download the new release of CPMD (v3.15.3) from cpmd.org.