[SIESTA-L] pseudo-potential for K atom

Dear all, When I use K.psf from Siesta site it does not work because of ghost problem. Does anyone have a validated pseudo-potential for potassium atom? LDA. Thank you. Regards, Laura -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of

[SIESTA-L] Bond distance constraint

Dear Users, I want the distance between two specific atoms i and j to remain constant at all times during geometry relaxation : |r_i - r_j| = c. I also want the bond to be able to translate and rotate freely. Any assistance on how this may be achieved would be appreciated. Thanks! -- SIESTA

[SIESTA-L] How to define customized parameter is input FDF file

Dear Users, I am doing constrained relaxation using harmonic springs. I have been able to successfully modify constr.f. However, I currently have to set the value of each constraint distance D in constr.f hand, recompile siesta and run the relaxation. I was wondering if I can define a block in

[SIESTA-L] Passing constraint harmonic energy through constr.f

Dear Users, The constraint subroutine takes the form: subroutine constr( cell, na, isa, amass, xa, stress, fa, ntcon ). It doesn't contain information about energy. Now I am using a harmonic potential with a stiff spring to constrain a pair of atoms separated by a distance of r0. I should be