Re: [Wien] spinel structure

14.11.2013 19:12, ben amara imen wrote: I'm working on ternary compound with spinel structure . It is a halfmetallic. I have 2 question : 1) to calculate the electronic and optical properties, I done the Initilaziation calcul" with spin polarization (dstart for up and down spin) and no antiferrom

Re: [Wien] EFERMI OUT OF ENERGY RANGE

Are you using an old Wien2k version? Using Wien2k version 13.1 and your struct file, I tried: init_lapw -b -sp -ecut -9 -numk 100 runsp_lapw The calculation seems to run fine without the error that you reported. On 11/14/2013 5:51 AM, Vivek Jain wrote: Dear All WIEN2k Users, i am using WIEN

[Wien] spinel structure

hello, I'm working on ternary compound with spinel structure . It is a halfmetallic. I have 2 question : 1) to calculate the electronic and optical properties, I done the Initilaziation calcul" with spin polarization (dstart for up and down spin) and no antiferromgn calcul. Here I do run_lapw or

[Wien] Mpi &ssh ssue (not a bug)

I am posting this for general information only. In some cases (rare) the mpi versions of Wien2k can hang forever when ssh is being used as a launcher because one of the ssh process has become a zombie. This can occur with impi and mvapich, perhaps others as well. One reason (there may be others) i

Re: [Wien] virtual crystal approximation

In the present form of case.inst it is looking like a 20% hole doped. The process is.. 1. Initialize the calculation with Ba(Z=56). 2. Change Z to 55.90 3. Change case.inst to: -- Ba Xe 1 6,-1,1.0 N 6,-1,0.9 N ---

Re: [Wien] GaN film with monolayer

Something is probably wrong with your struct file [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07816.html]. Did you run 'x symmetry ' and 'cp case.struct_st case.struct ' [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08383.html]? On 11/14/2013 4:49 AM, m

[Wien] EFERMI OUT OF ENERGY RANGE

Dear All WIEN2k Users, i am using WIEN2k code for study of Heusler alloys Fe2MnSi on GaAs (100) substate. i attache case.struct & case.klist file. i give 100 k-mesh points which gives 9 k-point. following error occured in LAPW2 after 3 cycle of SCF calculation. is k-point sufficient for this stru

[Wien] virtual crystal approximation

Hi users.I want to calculate VCA for 10% hole doping.Fist, edit Z of an atom in structure file.Second,  in the step of check case.in1_st, I face the message "error: case.inst not consistent with Z > edit case.inst and rerun lstart afterwards or change Z in StructGen!".  So, I modified the value

[Wien] GaN film with monolayer

Dear wien2k users and developer, I tried to calculate the GaN film with monolayer, during the initialization i get the following error *Error in DSTART 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 * * 'ROTDEF' - atompos

Re: [Wien] Coefficients in SOC calculations

Hi, No, the vect-arrays in lapwso are the coefficients in the basis of the scalar-relativistic orbitals. That's probably not what you want. From lapwso.def you can see that the unit 42 (41) are the case..vectorso files. They are written in kptout.F Check for unformatted writes to "ms" or "