ABINIT Discussion Forums

Thank you for your comments Dr. Zwanziger I finally succed to simulate a polarization (berryopt=-1) in a silicon crystal, not yet with a finite electic field (berryopt=4). The system of my interest is a silicon crystal type P (with 1 boron atom and 215 silicon atoms). The valence bands can not be to...

Thank you for your message, but I still with problems with my script. I tryed differents scripts and I post here the one which run more time, but at least this script do not work well. The memory is not a problem for me. Input berryopt 4 rfdir 1 1 1 efield 0.0001 0.0001 0.0001 optcell 0 ionmov 2 nti...

Hi, I am trying to simulate a finite electric field in a silicon crystal, but my input script does not work correctly. Can anybody help me please? Input file: ############## berryopt 4 rfdir 1 1 1 efield 0.0001 0.0001 0.0001 optcell 0 ionmov 2 ntime 50 prtden 1 iscf 5 nstep 100 nband 860 nbdbuf 0 #n...