Re: [SIESTA-L] Generating WFS files

2005-03-04 Thread Andrei Postnikov
Hi, it is well hidden in the documentation but true: you should activate the block WaveFuncKPoints to make the program really write these coefficients. Good luck, Andrei Postnikov +-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+ | Universitaet Osnabrueck -

Re: [SIESTA-L] Generating WFS files

2005-03-04 Thread Fedwa El-Mellouhi
In fact according to the manual you need to specify WaveFuncKPoints, otherwise it doesn't write it. I juste tried it then works fine. as an example add this to your input file %block WaveFuncKPoints 0.000 0.000 0.000 from 1 to 10 # Gamma wavefuncs 1 to 10 2.000 0.000 0.000 1 3

[SIESTA-L] Generating WFS files

2005-03-04 Thread Mike F. Lisowski
Hello Everyone, I am trying to run Si in Siesta and want to get the wavefunction files for use with Denchar. I changed the longOutput .true. but I still do not seem to get the WFS files. What am I doing wrong?