[SIESTA-L] How to calculate single molecule energies

Dear all Can anyone tell me how to calculate energy of one molecule of gas. Should I take molecule inside lattice? Or Should I follow the following example1: http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Basic/Basic-exercises.html Does k points n meshcutoff and basis set

Re: [SIESTA-L] << error compiling Siesta 4.1 (b2) >>

Hello Nick, Attached is the full output from Make. Library versions: hdf5: 1.8.12 netcdf: 4.4.1 netcdf-fortran: 4.4.4 pnetcdf: 1.7.0 Commands: nc-config --all his netCDF 4.4.1 has been built with the following features: --cc-> mpicc --cflags->

[SIESTA-L] How to calculate single molecule energies

Dear all Can anyone tell me how to calculate energy of one molecule of gas. Should I take molecule inside lattice? Or Should I follow the following example1: http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Basic/Basic-exercises.html Does k points n meshcutoff and basis set

[SIESTA-L] Relaxation at constant T and Pressure

Hi SIESTA users, When relaxing a sample at a high temperature (825 K) using NPR ensemble, I find that the temperature fluctuation is high (over 100 K). Is there a way to reduce this fluctuation? Please let me know your advice/suggestion. Best regards Kausala

Re: [SIESTA-L] Transiesta DOS Units

Currently there are 3 different versions of tbtrans in circulation: 4.0/Util/TBTrans: I do not know the DOS units in this one, you will have to check the code your-self. 4.0/Util/TBTrans_rep: The DOS is in 1/Ry summed over all orbitals in the device region. 4.1/Util/TS/TBtrans: If you have

[SIESTA-L] How to calculate single molecule energies

Dear all Can anyone tell me how to calculate energy of one molecule of gas. Should I take molecule inside lattice? Or Should I follow the following example1: http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Basic/Basic-exercises.html Does k points n meshcutoff and basis set