Re: [SIESTA-L] Compilation error, How to start siesta programming

Dear Murali, Dear all, I have been trying to compile Siesta using f95 compiler and was not successful. Recently, i received help from one of the users to use g95 or gfortran compiler. As i used it, i could compile it successfully but when i started to run some programs that are

Re: [SIESTA-L] Geo-Optimization

Dear Neil, In order to optimize geometry you must use the variable MD.TypeOfRun CG The Zmatrix is a way (there are others) to provide the atomic positions. The relevant part of the siesta manual is: http://www.uam.es/departamentos/ciencias/fismateriac/siesta/ manual-2.0/node20.html Regards,

Re: [SIESTA-L] About workfunction

Dear Septhiroth, You can use the MacroAve utility in the siesta/utils directory. In your siesta calculation, you need to ask for the electrostatic potential output SaveElectrostaticPotential .true. This will provide the electrostatic potential in .VH file. Run macroave.x after editing

Re: [SIESTA-L] optimization of the lattice constant of GaN:Wurtzitestructure

Dear Mu J. Helien, The possible use of Z-matrix or constr.f file (use constraints) was discussed in the SIESTA list about one week ago. You should look at those messages how you can set symmetry for a particular input in SIESTA. Nevertheless, by using i) well-tested pseudopotentials ii)