On May 21, 2008, at 7:12 PM, jiming an wrote: > Hi, all, > I want to generate pseudo potential of Sb atom. Here are the > input script and wrong message: > --------------------------------------------------------------------------------------------------------
.... > 7 > 4D 3 2 5.0 0.00 2.60 2.60 1.50 > 4D 3 2 0.0 0.00 2.6 2.6 1.50 > 4D 3 2 5.0 0.00 2.60 2.60 2.50 > 4D 3 2 0.0 0.00 2.6 2.6 2.50 > 5S 1 0 2.0 0.00 2.60 2.60 0.50 > 5P 2 1 2.0 0.00 2.60 2.60 0.50 > 5P 2 1 1.0 0.00 2.60 2.60 1.50 I may understand very little of the input syntax of the (present version of the) ld1 program, which I wrote long ago, but it seems to me that yours is rather weird: how it comes that you have four different input lines for 4d electrons and two for 5p ones? Shouldn't one line per atomic orbital be enough? Also, please do not forget to append your academic affiliation to posts to this mailing list SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget 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: http://www.democritos.it/pipermail/pw_forum/attachments/20080521/5baf0dbd/attachment-0001.htm
