On Wed, 24 Jan 2007, yupiaofei(SDU) wrote: YP> for example, i want to generate the pseudopotentials of I elements? What should i do? YP> YP> This is USPP of I used in CASTEP. Can we obtain some help from these datas?
those are parameters for a vanderbilt uspp. it should be rather straightforward to recreate the potential with the vanderbilt code and then convert them to UPF with uspp2upf.x. regardless of how well the reproduction of those parameters work, i would recommend to do careful transferability tests. axel. YP> YP> Ultrasoft potential generated using the setting YP> suggested by Prof. Lee group (I_sml_01). YP> YP> ============================================================ YP> | pseudopotential report: version 7.2.1 date 6-11-1998 | YP> ------------------------------------------------------------ YP> | I ceperley-alder exchange-corr | YP> | z = 53. zv = 7. exfact = .00000 | YP> | etot = -23.02217 | YP> | index orbital occupation energy | YP> | 1 500 2.00 -1.30 | YP> | 2 510 5.00 -.53 | YP> | keyps = 3 ifpcor = 0 | YP> | rinner = 1.60 for L= 1 | YP> | rinner = 1.60 for L= 2 | YP> | rinner = 1.60 for L= 3 | YP> | new generation scheme: | YP> | nbeta = 4 kkbeta = 645 rcloc = 2.0000 | YP> | ibeta l epsilon rcut | YP> | 1 0 -1.30 2.00 | YP> | 2 0 .00 2.00 | YP> | 3 1 -.53 2.00 | YP> | 4 1 .00 2.00 | YP> | lloc = 2 eloc = .000 | YP> | ifqopt = 3 nqf = 8 qtryc = 10.000 | YP> | all electron calculation used koelling-harmon equation | YP> | ************logarithmic mesh************ | YP> ============================================================ YP> YP> Convergence test YP> ---------------- YP> I2 dimer, orthorombic cell, a=6.05, b=5.95, c=6.00 Angstrom, LDA YP> Fractional coordinates: YP> (0.71102 0.72156 0.71658) and (0.44630 0.45485 0.44986) YP> YP> ============================================================= YP> Ecut Etot dE Force on atom 1 YP> (eV) (eV) (eV/atom) (eV/A) YP> ------------------------------------------------------------- YP> 150 (COARSE) -628.946 0.225 -0.82947 -0.98877 -0.42398 YP> 175 (MEDIUM) -628.985 0.206 -0.69620 -0.68307 -0.60302 YP> 200 -629.167 0.115 -0.72123 -0.71046 -0.62692 YP> 210 (FINE) -629.231 0.083 -1.11127 -0.71342 -0.63400 YP> 230 -629.325 0.036 -0.92169 -0.94618 -1.05568 YP> 240 (PRECISE) -629.348 0.024 -0.95878 -0.89582 -0.93315 YP> 280 -629.376 0.010 -0.95180 -0.90413 -0.92772 YP> 320 -629.383 0.006 -0.95300 -0.90585 -0.92960 YP> 400 -629.395 0.001 -0.96039 -0.92010 -0.95487 YP> 450 -629.395 0.000 -0.96071 -0.92041 -0.95521 YP> 800 -629.396 -0.94534 -0.90747 -0.92607 YP> ============================================================= YP> ??????????????????????????????????????????j)b? b?????+?o????????i?????zj ?+h????f??f??X??)???p??+ YP> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.