Hande: beta tin is a metal. You'll need (much?) more k points and Gaussian smearing. The wfc cutoff seems to me to large for an US PP. If it is really neede, I would say that the PP is not very optimized. Also, I kind of remember that the number of atom per unit cell is 4, and not 2 ...
S. On Sep 8, 2006, at 3:11 PM, Hande Ustunel wrote: > Dear pwscf users, > > Has anyone ever used the pw91 Sn pseudopotential from the web site > with > success? I'm failing to verify the experimental lattice constants > c and a > for the beta-Sn structure for this pseudopotential and I'm > wondering if I'm > making a silly mistake that I can't see. The alpha-Sn lattice > constant on > the other hand seems fine and is overestimated by only a 3% > difference. I > include my input script to which the input parameters were > > nk=4 > ecutwfc=50 > ecutrho=400 > > Thank you very much in advance, > Hande > > <lattice_constant_white_tin.sh> --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060909/6ea3438a/attachment.htm
