Hi, all: I am wondering if someone could point me to some documentation about the read.f utility and the format of wavefunction data. I'm new to SIESTA, and would like to read the wavefunction for post-processing. I would need to read all of the information required to recreate the Kohn-Sham orbitals and unit cell geometry: (a) orbital/band occupations, (b) orbital/band basis set coefficients, (c) k-point information, (d) basis set primitive radial distributions, (e) number of core or valence electrons in the pseudopotential for each atom, (f) radial cutoffs for basis sets, (g) location of atoms and their atomic numbers, and (h) unit cell lattice vectors. Am I correct that most (or all?) of this information can be read using the readwf.f utility? Is this information stored in the wfs or wfsx file? If so, could someone point me to documentation on the file formats so I can understand how to read this information from SIESTA output files?
Sincere thanks, Tom On Thu, Dec 1, 2011 at 1:44 AM, Gomes Rocha <[email protected]> wrote: > Hello, > > did you create a short input file containing these lines: > > <system_label>.WFS (or simply WFS if you converted the WFSX file into WFS) > name of the output file > 0.0001 (a small number) > > and then feed the code with > > readwf < readwf.inp > > best > > CGRocha > > > On 1 December 2011 00:51, Yuting Li <[email protected]> wrote: >> Hi, all: >> >> Sorry for bothering. >> >> Right now I am having problem using readwf.f file which is provided by >> SIESTA to read .WFS file containing the information about the wavefunctions >> of the system. >> >> I used ifort compiler to compile readwf.f and run it, it worked perfectly >> before. But this time, it has error information when I try to run it: >> "forrtl: severe (39): error during read, unit 10..." >> And I also tried the code wfs2wfsx.f file, it does not work either. >> >> I am really confused right now, since it worked well before, and suddenly it >> dose not work. If someone can help me out, I'll really appreciate that. >> >> Best >> >> Yuting
