[Wien] warning:you must move the origin.
Dear Prof. Blaha and Wien Users, I have met warnings ?you must move the origin (see file case.outputs)? when executed initializations twice. The space group of the two systems I calculated both are P21/n (No.14). For the first system in which a=4.352675 and b=4.348963 the warning disappeared when lattice parameter ?a? was changed into 4.362675 while for the other system angle ?=89.9976 should be changed into 89.9876. Any suggestions why and how to go through without changing lattice parameters? wangjing wangjingjing at ciac.jl.cn ??2010-01-21
[Wien] Direction of magnetization in case of Spin Orbit Coupling
Dear Dr.Stefaan and Wien2k Users, The variables NX and NX1 and emax in case.inso have to be changed in order to do SCF with spin orbit coupling. The default direction of magnetization given in the case.inso file is 0 0 1. The SCF has converged successfully with 0 0 1. I would like to know if 001 direction is valid for any d-f systems; especially for U. I would for example would like to choose 1 0 0. Will it really work? What is the best direction of magnetization in case of U for accurate spin orbit calculations. Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100121/8c089551/attachment.htm
[Wien] Running MPI parrallelization in Wien2k
Dear Wien2k users, I am running Wien2k and all parallel libraries MPI, Scalapack, PBlas and FFTW have been included during the compilation of Wien2k. Our queuing system is SGE. There are scripts available in the FAQ which is suited for SGE queuing system. I would like to know as to how we can invoke parallel jobs from the w2web. After the SCF is initialized, do we have to click the parallel option in the w2web and then run the SCF cycle? But how does Wien2k know we are running through SGE queuing system? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100121/a64cad97/attachment-0001.htm
[Wien] MPI for lapwso
Dear Prof Blaha, I am trying to do some test calculation with GaAs using MPI. It works without spin-orbit coupling, but if I include spin-orbit coupling it crashes at lapwso. In the manual MPI is mentioned for lapw0, lapw1 and lapw2. Does it mean that MPI is not implemented for lapwso? Thanks, Fhokrul _ Keep your friends updated?even when you?re not signed in. http://www.microsoft.com/middleeast/windows/windowslive/see-it-in-action/social-network-basics.aspx?ocid=PID23461::T:WLMTAGL:ON:WL:en-xm:SI_SB_5:092010 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100121/bed38fde/attachment.htm
