Re: [Wien] seek assistant for solving a problem in optical calculation for black phosphorus

?May it be due ?to the local field effects that are included in VAPS abd ABINIT, but not in WIEN2k? From: Wien on behalf of Hongwei Wang Sent: Thursday, April 30, 2020 10:38 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] seek assistant for solving

Re: [Wien] seek assistant for solving a problem in optical calculation for black phosphorus

Please compare first the DOS (and a band structure) between WIEN2k and VASP. Are they the same ?? If they are the same, a possible explanation could be that in VASP one can add "local field effects" in the optics calculations. It might be that this makes the difference. Try to switch them

Re: [Wien] seek assistant for solving a problem in optical calculation for black phosphorus

Hi， The exchange-correlation functional I used is PBE， the results calculated from Wien2k is different those from other DFT code such as VASP and Abinit. Is there a possible way to upload my results? It is more convenient to understand my problem. Best regards Hongwei On Thu, Apr 30,

Re: [Wien] seek assistant for solving a problem in optical calculation for black phosphorus

Hi, First question: which exchange-correlation functional have you used? ?F. Tran From: Wien on behalf of Hongwei Wang Sent: Thursday, April 30, 2020 10:28 AM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] seek assistant for solving a problem in optical