Re: [Wien] problem in parallel mode calculation

The .machines file looks fine to me, but one of the others might see something that I didn't notice (besides the WIEN2k command not being there at the bottom of the file - likely missed in the copy and paste). The main problem seems to the "bash: lapw1: command not found" unless something

Re: [Wien] Quasi-harmonic approximation (QHA)

If you mean the calculations that the extension software for WIEN2k of phonon [1] or phonopy [2,3][4], or Gibbs2 [5,6,7] do, then sure. [1] http://www.computingformaterials.com/index.html [2] https://atztogo.github.io/phonopy/wien2k.html [3] https://atztogo.github.io/phonopy/qha.html [4]

Re: [Wien] x symmetry 2 missing

Hello I would like to ask if wien2k can perform Quasi harmonic approximation Thanks all for the help On Thursday, April 19, 2012 11:29 PM, Peter Blaha wrote: Most likely another "rounding problem".       -3    0.  0.7000  0.20839000

[Wien] problem in parallel mode calculation

Dear developers and users I was trying to do a volume optimization and scf calculation with spin polarization in parallel mode. But my both the jobs crashes and I got the following error file. However both cases run correctly when parallel mode is removed.