[Wien] mpd invalid port info, MPI problem

I'm not sure my analysis will be 100% correct, since this is difficult without doing things myself and I'dont understand all your output/input. Anyway: With this .machines file you are trying to do a) k-point parallelization on two nodes, named master and node. In order that this works, you must

[Wien] orientation sensitive ELNES

You should do the actaul calculations with the full symmetry, i.e.: create a struct file with just the identity and run x kgen copy back the original struct file and run x lapw1, . With the new qtl program, this might not be necessary anymore, but I don't know the details and you should

[Wien] orientation sensitive ELNES

Dear Prof Blaha thank you for your reply. I have checked both methods and indeed they produce identical (within 1E-5 to 1E-4) data for the unbroadened spectrum (case.elnes). Dimitris Peter Blaha wrote: You should do the actaul calculations with the full symmetry, i.e.: create a struct

[Wien] About XMCD calculation

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[Wien] lapw2 in parallel crashed

Dear Wien2k users: I am trying to obtain the A_lm, B_lm and C_lm coefficients to get the wavefunction, I already did the modifications to the file l2main.F, I can obtain the coefficients if I do a serial calculation but if I do a k point parallel calculation, the scf cicle runs fine but when I

[Wien] lapw2 in parallel crashed

Add -traceback to your compilation options and run -- it will tell you where the code crashed. Then look at the code... On Fri, Sep 26, 2008 at 2:28 PM, Sergio Yanuen Rodriguez srodriguez at physics.tamu.edu wrote: Dear Wien2k users: I am trying to obtain the A_lm, B_lm and C_lm coefficients

[Wien] Position available at Los Alamos National Laboratory

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