According to Eliseo Ruiz: > > Dear Colleagues, > > I would like to obtain the wavefunction coefficients in the .WFS file for > a calculation of a molecule > by using siesta. I tried with WriteWaveFunctions and the WaveFuncKPoints > block but it does not work, > probably is only for periodic systems using k-points in the calculation. Any > suggestion?? > > best wishes, > > Eliseo >
No, it should work for any kind of system Can you send me the input file? There is surely something wrong... Pablo ---------------------------------------------------------------------------- Dr. Pablo Ordejon Institut de Ciencia de Materials de Barcelona - CSIC Campus de la U.A.B. 08193 Bellaterra, Barcelona (Spain) Phone: +34 93 5801853 Ext. 274 Fax: +34 93 5805729 Email: [EMAIL PROTECTED]
