[Wien] mBj error

Dear Wien2k users, I am using Wien2k version 13.1. I followed all the steps in userguide but i am getting error: hup: Command not found. STOP LAPW0 END At line 1831 of file lapw0.F (unit = 11, file = 'TiO2_rutile_mBJ.r2v') Fortran runtime error: Constant string in input format (1X,

[Wien] optimization procedure - questions

Dear Prof. Blaha, Dear users of WIEN2k, I have several questions on how best to perform optimization procedure for the following problem: I have a system with 96 atoms (it is relatively big in order to accommodate 1% of Mn in GaAs), which I refer to as System 1. The other system is the same

[Wien] mBJ + SOC :: spin-orbit splitting reduction

Dear Wien2k developers, We are observing underestimating trend of spin-orbit coupling splittings of Gamma_{15} bands in zinc-blende semiconductors. For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34 eV. PBE

Re: [Wien] TELNES bcc Fe

No, there is no parameter where you can modify occupancies. The only comment I have: What is the character of this 8eV edge in the partial DOS ? On one site you mention L=l+1 rule, but on the other you also set a monopole term ?? Monopole terms should play a role only under certain geometry

Re: [Wien] optimization procedure - questions

A complex question, without a completely simple answer. First, both optimization methods are sensitive to the parameters being used, for instance the number of k-points, TEMPS versus TETRA, how good the RMTs are as well as which version you are using. While you do not need these to be perfect,

Re: [Wien] lapw1.error

Am 04.02.2015 um 19:26 schrieb Mohammed Abujafar: Correction: attached file contains 2.5 layers of STO instead of 2 layers and 1.5 layers of LAO On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar I have checked out the lapw1.error , I found the following: 'SELECT' - no energy limits found

[Wien] mBj error

Dear Wien2k users, I am using Wien2k version 13.1. I followed all the steps in userguide but i am getting error: hup: Command not found. STOP LAPW0 END At line 1831 of file lapw0.F (unit = 11, file = 'TiO2_rutile_mBJ.r2v') Fortran runtime error: Constant string in input format (1X,,I10)

Re: [Wien] optimization procedure - questions

Some additional comments from my side: It is probably useless to run this first without spin-polarization. GGA+U for Mn is probably a must. As mentioned by L.Marks, TEMPS with 2-4 mRy will always help. Then start out system 1 (since it is the easier one) and checkout how it behaves. runsp