Re: [Wien] Terminal closes automatically and the job terminates.

With bash this should be run_lapw ... >STDOUT 2>&1 & On 13.09.2023 19:47, Peter Blaha wrote: I'm using a tcsh. There you would detach a job from the terminal using: run_lapw ... >& STDOUT & The job will continue, even if the terminal closes. All output and errors are directed into a file

Re: [Wien] band gap for structure with a defect

Thanks a lot On Wed, Sep 13, 2023 at 8:56 PM Peter Blaha wrote: > In addition to what Igor said: > > If you want a reasonable gap for the bulk, you can use mBJ+U (with a > small U of a few eV). > > Still, for your cell, you won't get an insulator (also doped Si is > "metallic" and conducting,

Re: [Wien] band gap for structure with a defect

Thank you very much On Wed, Sep 13, 2023 at 8:32 PM Igor I Mazin wrote: > 1. Undoped BaTiO3 is an insulator. An oxygen vacancy introduces electron > doping. When you dope an insulator, you get a metal. In a metal, the gap > is zero. > 2. U=15 eV is an insanely large and unphysical value. You

Re: [Wien] x nn (init_lapw)

No. But you can always run x nn  separately (before or after init_lapw) and get the desired distances. Am 13.09.2023 um 15:26 schrieb Wien2k User: Hi, is there a possibility to add the change in distance (wich is default :2) for x nn in batch mode of init_lapw.? Sincerely

Re: [Wien] band gap for structure with a defect

In addition to what Igor said: If you want a reasonable gap for the bulk, you can use   mBJ+U (with a small U of a few eV). Still, for your cell, you won't get an insulator (also doped Si is "metallic" and conducting, otherwise a computer would not work ...). PS: Draw the DOS and compare

Re: [Wien] Terminal closes automatically and the job terminates.

I'm using a tcsh. There you would detach a job from the terminal using: run_lapw ... >& STDOUT & The job will continue, even if the terminal closes. All output and errors are directed into a file called STDOUT, which you can view whenever you want. There must be something similar for the

Re: [Wien] band gap for structure with a defect

1. Undoped BaTiO3 is an insulator. An oxygen vacancy introduces electron doping. When you dope an insulator, you get a metal. In a metal, the gap is zero. 2. U=15 eV is an insanely large and unphysical value. You are better off with no U at all. For small doping (small concentration of

Re: [Wien] Terminal closes automatically and the job terminates.

Hi, for the latest versions of ubuntu, the system stops the program when RAM is saturated. 500 Points for 300 atoms, I think you must reduce this number beaucause the cell is verly large. De : Wien de la part de Pranjal Nandi Envoyé : mercredi 13 septembre

[Wien] band gap for structure with a defect

Dear WIEN2k users, I am calculating the band gap of bulk BaTiO3 using the LDA+U with PBE functional. For the values below, the band gap was 2.002 eV (which I can explain by the choice of the PBE functional). When I moved to a supercell with a defect (oxygen vacancy, supercell dimensions 2x2x1),

[Wien] Terminal closes automatically and the job terminates.

Dear Member, Hello. My WIEN2k version is 21.1 I am running a simulation on a supercell containing about 300 atoms which I expect to run for days (2 days maybe). Using 500 K points. However, even if I use the nohup command, the terminal automatically closes after an hour or so and the job

[Wien] x nn (init_lapw)

Hi, is there a possibility to add the change in distance (wich is default :2) for x nn in batch mode of init_lapw.? Sincerely ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the