[SIESTA-L] gen-basis compilation

Hi everyone, Would you please let me know how to compile the standalone program GEN-BASIS? The user manual says that GEN-BASIS is compiled automatically at the same time as SIESTA, unfortunately it was not compiled when compiling serial and parallel versions of siesta-2.0. Any suggestions are

Re: [SIESTA-L] constraints

Seems so. But, if you are really unsure and want to clear any doubts, you can test this kind of block on a smaller system, or use your 55 atom system with a low cutoff, SZ basis set and a finite number of scf/cg steps (3 for each should do the job), just to speed up things and see what happens.

[SIESTA-L] constraints

Dear siesta users, I have a structure of 55 atoms, numbered from 1 to 55. I need to freeze the x and z components of atom 27. How to do this? Is it right like this? %block GeometryConstraints position 27 0.1 0.0 0.0 position 27 0.0 0.0 0.1 %endblock GeometryConstraints Akli, Thanks

Re: [SIESTA-L] interna coordinates

Hi Shin: I think you can get the equlibrium lattice constant following this way: Choose a fractional coordinates of Si atoms just like 0.25, and then using different lattice constant to run SCF and get the corresponding tatol energy. In the last, plot a line using tatol energies as Y-axis and

Re: [SIESTA-L] interna coordinates

Dear all I am doing calculations on Si, to find the equlibrium lattice constant and internal coordinates. I used MeshCutoff MD.TypeOfRun cg MD.NumCGsteps100 MD.MaxCGDispl 0.1 Ang MD.MaxForceTol0.005 eV/Ang MD.VariableCell true 150.0 Ry I just