[Wien] (no subject)

Hi to all.please tell me how  can i use pseudopotential in initial calculation to take a shorter time in computation LAPW1?thanks a lot. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

[Wien] wien2k installation error in cray

Dear experts, I have been trying to install Wien2k in cray. i am facing following error while installed lapw1 with mpi parallelization. ftn -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -DFFTW3 -I/opt/fftw/3.3.4.0/x86_64/include -DParallel -c modules_tmp_.F ftn-

Re: [Wien] wien2k parallelization error

Thanks for the suggestion for me granularity:1 1:tyrone-node3 1:tyrone-node3 1:tyrone-node3 1:tyrone-node3 1:tyrone-node3 1:tyrone-node3 this worked. this time i checked law1 and lapw2 run in parallel mode but lapw0 was not. now my question what else should i add in the .machines file to make it

Re: [Wien] wien2k installation error in cray

I expect this is because you are using the wrong options for "ftn", your cray compiler; what you are using are those for the Intel ifort compiler. If you provide a link to what your ftn accepts someone may be able to help you. For instance, is it the same as https://www.nersc.gov/assets/Documentat

Re: [Wien] wien2k parallelization error

You cannot fine-grain parallelize lapw0, only mpi. If you want it to run on a different node (tyrone-node3) use a line lapw0: tyrone-node3 As mpi lapw0: tyrone-node3:4 This information is in the user guide. On Mon, Aug 22, 2016 at 8:10 AM, Soumen Bag wrote: > Thanks for the suggestion > for me

Re: [Wien] (no subject)

WIEN2k is an all electron Muffin Tin model, that is, outside the Muffin Tin radius, Rmt, it uses plane waves, inside Rmt it uses atomic-like orbitals, that are all electron. In this model the all electron calculation takes little time since it is inside the Muffin Tin sphere. Outside Rmt the low

[Wien] Dielectric function , HSE (YS-PBE0) and spin-orbit coupling

Dear Wien2k community, I would like to calculate the dielectric function of GaP in the wurtzite symmetry but I only get a reasonable band structure using HSE (YS-PBE0). My problem is that spin-orbit coupling (SOC) has a significant contribution to the electronic properties of this system and