if URGENT...... try pp at http://qe-forge.org/gf/project/pslibrary/frs/
Also, i would suggest to read the literature/theory of pseudo potentials and also a pp generation guide by Prof. Paolo Giannozzi contained in the QE distribution. Good Luck !!! Sonu ========================================== Sonu Kumar Phd Student,Physics Department Indian Institute of Technology ,Delhi-110016, India web:-http://www.iitd.ac.in/ ========================================== On Mon, Oct 15, 2012 at 6:15 PM, Surabala Mishra <surabala.mishra at gmail.com>wrote: > > Dear Sir > I tried to create the pseudo potential file for Zn by running ld1.x > Input file detail is given below. > &input > atom='Zn' > iswitch=3, > rlderiv=2.50, > eminld=-2.0, > emaxld=2.0, > deld=0.01d0, > nld=3, > > rel=1, > zed=30.0, > config="[Ar] 3d10 4s2 4p0" > dft='LDA', > / > &inputp > lloc=1, > pseudotype=1, > file_pseudopw='Zn.pz-bhs.UPF', > zval=4.0, > / > 3 > 4S 1 0 2.00 0.00 2.50 2.50 > 3D 3 2 2.00 0.00 1.30 1.30 > 4P 2 1 0.00 0.00 2.50 2.50 > > > > But I found the following error. > > > from ld1_setup : error # 2 > mismatched all-electron/pseudo occupations > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > Kind the suggest me where is the mistake ? > > > With regards > > Surabala > -- > Surabala Mishra > Ph.D Scholar > Department of Physics > N.I.T. Rourkela > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121015/18ac18ef/attachment-0001.html
