Re: [Wien] structure relaxation query for phonopy calculations

Thank you very much Sir,  I got it now! On Friday 26 January 2018, 2:19:45 AM IST, Stefaan Cottenier wrote: For phonons, it is important to have very precise forces. The precision of forces depends on the basis set size (rkmax). You can test for a much

Re: [Wien] structure relaxation query for phonopy calculations

For phonons, it is important to have very precise forces. The precision of forces depends on the basis set size (rkmax). You can test for a much smaller supercell how large rkmax needs to be in order to have sufficiently precise forces, and then use immediately that rkmax for your large system.

Re: [Wien] [SPAM?] structure relaxation query for phonopy calculations

Thank you very much Sir, My last query is: In the SrTiO3 exercise Peter Sir used rkmax 6 while for band structure rkmax 6 for SrTiO3 is less (sorry, I missed that exercise otherwise I wanted to put it here). So, does the rkmax in phonopy has the same importance as in the band structure?My

Re: [Wien] [SPAM?] structure relaxation query for phonopy calculations

Using run_lapw -fc 0.1 is fine. The -fc does not mean that positions will be optimized. It means that at the end of the scf cycle full forces will be calculated, and forces is what you want to know in a phonon calculation. You must not use min_lapw or run_lapw -min, as these will optimize the

Re: [Wien] Error in First SCF cycle

Almost certainly lapw1 failed. When you have an error, you should always do: 1) cat *.error 2) Look at the end of the relevant output files. Without other information I doubt that anyone can say more, there are many possibilities. On Thu, Jan 25, 2018 at 9:37 AM, mostefa djermouni

[Wien] Error in First SCF cycle

Dear Peter BLAHA and WIEN2K users, I have 80-atoms calculation and after the first cycle of SCF, I got this error :  LAPW0 END  LAPW1 END  LAPW1 END forrtl: severe (67): input statement requires too much data, unit 10, file /home/mostefa/WIEN2k/NOURIA/PFN_17.1/PFN_SCF/PFN/./PFN.vectorup Image