[Wien] virtual crystal approximation

Dear all, I want to do virtual crystal calculation. I change Fe's Z to 26.2. I also change case.inst to: Fe Ar 3 3, 2, 2.0 N 3, 2, 2.0 N 3, -3, 2.5 N 3, -3, 0.0 N 4, -1, 1.0 N 4, -1, 0.7 N I checked the Mail Archive. Someone said I also need change NE in case.in2. I do not know how to change it,

Re: [Wien] about EELS

: [Wien] about EELS Hi Qingping, I believe it's called case.broadspec. Does that file exist? I've changed the names of some files in the new code version I'm preparing. Cheers, Kevin On Mon, Dec 8, 2014 at 3:53 PM, Meng, Qingping mailto:qm...@bnl.gov>> wrote: Hi Kevin, Thank

Re: [Wien] about EELS

ndent broadening determined by the electron self-energy, and what we do in WIEN2k is only an approximation.) Please let me know if you need further help. Cheers, Kevin On Sun, Dec 7, 2014 at 6:29 PM, Meng, Qingping mailto:qm...@bnl.gov>> wrote: Dear Kevin, Thank you so much for your answe

Re: [Wien] about EELS

rs, Kevin On Fri, Dec 5, 2014 at 4:49 AM, Meng, Qingping mailto:qm...@bnl.gov>> wrote: Dear wien2k's users, I have some questions about calculated EELS. 1) why the title of x-coordinate in some EElS figures use Energy-loss, and sometimes use Energy above Fermi, or Energy above threshold

[Wien] about EELS

Dear wien2k's users, I have some questions about calculated EELS. 1) why the title of x-coordinate in some EElS figures use Energy-loss, and sometimes use Energy above Fermi, or Energy above threshold? Are they different? 2) 0 point of x-coordinate is the value of edge onset? 3) if I want to calcu

[Wien] Cannot run "x dstart"

Hi all user I cannot run 'dstart". The error report is /wien2k/dstart: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w error: command /wien2k/dstart dstart.def failed Co

[Wien] running problem

n) this is about as far as I can go but you should be able to sort this out yourself. 2011/12/2 Meng, Qingping <mailto:qmeng at bnl.gov> : Dear Sir, I am running wien2k_11 on a machine of Dual Core AMD Opteron (tm) Processor 270 with operating sy

[Wien] running problem

Dear Sir, I am running wien2k_11 on a machine of Dual Core AMD Opteron (tm) Processor 270 with operating system Debian-6.0.3-AMD64, fortran compiler: l_cprof_p_11.0.084 and math libraries: l_mkl_p_10.2.7.041. I install wien2k without any problem. But when I calculated TiC according to User's Gui