[Wien] Number of surface dangling bonds

Dear Wien2k users, The rates of surface dangling bonds can be represented in the surfaces energy, however, I was wondering if there are any other ways to number the surface dangling bonds of a multi-element metallic surface? Cheers, Salman ___

Re: [Wien] Number of surface dangling bonds

I did not work with surfaces of metals, but in the case of compound semiconductors you actually count the number of electrons per dangling bond. For example in GaAs there are 2e per bond: 3/4e from Ga and 5/4e from As (group III and V, respectively). At the surface, dangling electrons will

[Wien] installation problem in parallel mode_Wien2k_13.1

Dear Wien2k users, I have done ./siteconfig_lapw with the options given below === S = I which gives me System linuxifc C Your Fortran compiler will be ifort. Your C compiler will be icc. O specify compiler options, BLAS and

Re: [Wien] installation problem in parallel mode_Wien2k_13.1

Why are you not using the default options ? RP RP_LIB(SCALAPACK+PBLAS): -mt_mpi -lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS) I've never seen: -mt_mpiand would remove this. -lmkl_blacs_lp64 : this library needs to be adapted to your specific mpi version.