[Wien] (no subject)
hello I have a calculation where the PBE cycle runs without problems, but the mBJ part stops with an error in lapw0. error: command /WIEN2K/12.1/lapw0 lapw0.def failed if i well user wien2k 13.1, can I exceed this error without user fftw3? cordially ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] mbj probem gap
Hi, I tried using mbj , I have running the calculation of materials pure ( supercell 2*2*2) I found that the gap is Eg = 3 eV, and as I made doping of this materails the gap is become Eg = -99.99 eV ( metalic) , (note that with only GGA I don't found this problem. just with MBJ) Cordially ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] mbj probem gap
Hi, I have found this problem just with doping in mBj ( for pure not problem), I look at analys scf. Cordially De : Michael Sluydts michael.sluy...@ugent.be À : A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Envoyé le : Vendredi 13 septembre 2013 9h32 Objet : Re: [Wien] mbj probem gap Hello Amine, Have you taken a closer look at the band structure of the GGA and mBJ results? If you get the gap out of the scf files, depending on your k-mesh sometimes you can miss some data. For instance if you use a k-mesh that does not include the gamma point and there is a sharp cross over at the gamma point. Either way the band structure should give a closer hint as to what is happening. Regards, Michael Sluydts Op 13/09/2013 10:19, Amine Slassi schreef: Hi, I tried using mbj , I have running the calculation of materials pure ( supercell 2*2*2) I found that the gap is Eg = 3 eV, and as I made doping of this materails the gap is become Eg = -99.99 eV ( metalic) , (note that with only GGA I don't found this problem. just with MBJ) Cordially ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in mbj
hi, I made a calcule scf with mbj for a systeme with doping. but i found a problem in lapw1. the error appears when the scf close to converge. lapw1.error 'select' - no energy limits found for atom 5 L=1 'select' -E- bottom -2.32207 E-top -200.000 please help me cordialy___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error in LAPW2
Hello,I tried to calculate the ground state energy of a metallic system. but the SCF stopped at LAPW2 with a errors message: Error inLAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -9.35915 'FERMI' - NUMBER OF STATES AT THE LOWERBOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 3.01236 'FERMI' - NUMBER OF STATES AT THE UPPERBOUND : 62.0 'FERMI' - ADD 62.0 'FERMI' - SOS0.......7900.0160.1041.340 'FERMI' - NOS** ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
