On Mon, Oct 15, 2012 at 6:09 PM, <pw_forum-owner at pwscf.org> wrote:
> * You have to be subscribed to post * You have to post from EXACTLY > the same email you used to subscribe > > > > ---------- Forwarded message ---------- > From: Surabala Mishra <surabala.mishra at gmail.com> > To: pw_forum at pwscf.org > Cc: > Date: Mon, 15 Oct 2012 18:09:18 +0530 > Subject: URGENT > 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 > > -- Surabala Mishra Ph.D Scholar Department of Physics N.I.T. Rourkela -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121015/fd28dcb5/attachment.html
