[Wien] (no subject)

2013-08-05 Thread Amine Slassi
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] mbj probem gap

2013-09-13 Thread Amine Slassi
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)

Re: [Wien] mbj probem gap

2013-09-13 Thread Amine Slassi
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

[Wien] error in mbj

2013-10-20 Thread Amine Slassi
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

[Wien] Error in LAPW2

2014-11-19 Thread Amine Slassi
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' -