Dear Surabala The subject "urgent" is not considered as appropriated for this mailing list. It will rarely provide a faster answer to your question...
Yours Giuseppe On Monday 15 October 2012 14:45:09 Surabala Mishra 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 -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it>
