[Wien] Fwd: Wien2k18.2_Exercises not repeatable

Hi, i am working with wien2k exercises (downloaded from wien2k websites) before i proceed with my problem of interest (SrTiO3) to be comfirtable with flags and options available in the code. I have observed the wien2k18.2 results are not exactly same as mentioned in wien exercise ppt. Recently i

Re: [Wien] Wien2k18.2_Exercises not repeatable

There are different things The EFG of In is extremely sensitive to structure, k-mesh and computational details. Unless you can use exactly the same details as in this example, you may get different results. On the other hand, the Ti-d density or difference density plot MUST look like

[Wien] Wien2k18.2_Exercises not repeatable

Hi, i am working with wien2k exercises (downloaded from wien2k websites) before i proceed with my problem of interest (SrTiO3) to be comfirtable with flags and options available in the code. I have observed the wien2k18.2 results are not exactly same as mentioned in wien exercise ppt. Recently i

Re: [Wien] Error while running SCF with k-point parallelization

Your machines file is wrong. granularity:1 1:gorina1 # this is a correct line for k-parallel. However, you need at least 2 such lines to run in parallel on 2 cores. lapw0:gorina1:32 # runs lapw0 in mpi-mode !!! on 32 cores !!!???

[Wien] Error while running SCF with k-point parallelization

Dear WIEN2k users, I was trying to run SCF with k-point parallelization. My "*.machines" *file contains only > > granularity:1 > 1:gorina1 > lapw0:gorina1:32 > dstart:gorina1:1 > lapw1:gorina1:8 Then with "*testpara_lapw*" the output is: >

Re: [Wien] Upgrade to Wien2k18.2

Previously, you wrote: site configuring is done. I assume compilation already went well and that no error messages were given after "Compile time errors (if any) were" [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06000.html ,

Re: [Wien] Upgrade to Wien2k18.2

Dear Chouaib AHMANI FERDI, Before site configuring "*Step 1:** sudo apt-get install tcsh*" is done. After "*Step 2: sudo update-alternatives --config csh* Select *tcsh* from the list of choices available." again should I site configure?? On Thu, Nov 8, 2018 at 10:03 PM Chouaib AHMANI FERDI <

Re: [Wien] Upgrade to Wien2k18.2

Dear Gavin, I have intel openmpi in my PC but am not doing parallelization. The following are the compiler options..once the compilation is done should I again recompile it?? *** * Specify compiler and linker