Re: [Wien] mBJ

Hi, I doubt that you did the things correctly. After the LDA (or GGA) calculation, the procedure is to run init_mbj_lapw twice (as indicated in the UG) and then to execute run_lapw (again) for mBJ (check that mBJ is specified in case.in0) until convergence is achieved. For a non-magnetic system

[Wien] Transport Calculation

Dear Wien Users, I study on transport properties. How can I regulate following red line in the file of gather_energy_pl ? close(STRUC); if( -s $name.inso ){ system(cat $name.energyso_? $name.energyso_?? pip) ; open(ENE,$name.energyso); } else { system(cat $name.energy_?

[Wien] Fermi Level

Dear Wien Users, I did a scf calculation for 1000 k-points and I got a fermi level. (for example, Ef=0.41000) Then I run x kgen for 15 k-points and I got a new fermi level. (for example, Ef=0.48000) Which fermi level should I use in the case.intrans file for transport properties? Best

Re: [Wien] Fermi Level

Thank you, Best Regards, 2014-12-02 12:52 GMT+02:00 Stefaan Cottenier stefaan.cotten...@ugent.be: I did a scf calculation for 1000 k-points and I got a fermi level. (for example, Ef=0.41000) Then I run x kgen for 15 k-points and I got a new fermi level. (for example, Ef=0.48000)

Re: [Wien] how to increase precision of calculations?

Hi, I could confirm the problem, but unfortunately I cannot offer a solution. These irregulations do not go away with increasing RKMAX or Emax (best is anyway to set EMAX=.9 in case.in1 for such a study). Changing compiler options (higher precision of ifort) or even changing to gfortran

[Wien] destart.error

prof. Gavin Abo yes uhave WARNING when i run x nn: specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] DSTMAX: 20.0 iix,iiy,iiz 2 3 5 ATOM 1 Ti ATOM 3 O RMT( 1)=1.42000 AND RMT( 3)=1.15000 SUMS TO

[Wien] hi

Prof. Dr : Baaziz Hakim Physics Department , University of  M’sila B.P 166 Route ICHBILLIA 28000 M'Sila Algeria Tel : 213 35 54 17 26  - Mobil : 213 771525993 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at