<div>Dear Dr.Malgorzata</div>
<div>Thanks a lot for your help.i put what you write me in a file and i run espresso-2.1.3/atomic/ld1.x</div>
<div>but this error happened.</div>
<div><br>from ld1_readin : error # 17<br> reading input namelist<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> stopping ...<br>I know that my question is simple but i hadn't made pseudopotential until i saw your
mail.for solving problem i looked at the ld1_readin.f90 but there are many parameters in it that i don't know which one is necessary to write in the input file.</div>
<div>would you please help me and tell me what i should add your written file?i wrote exactly </div>
<div>&input<br> atom='Zn',<br> config='[Ar] 3d10.0 4s2.0 4p0.0 ',<br> dft='pz'<br> rlderiv=3.0,<br> eminld=-3.0,<br> emaxld= 1.0<br> nld=3<br> iswitch=3
<br> /<br> &inputp<br> pseudotype=1,<br> lloc=0,<br> file_pseudopw='<a href="http://Zn.mt">Zn.mt</a>'<br> rho0=0.01<br> /<br>3<br>4P 2 1 0.00 0.00 2.50 2.50<br>3D 3 2 10.00 0.00 1.20 1.20<br>
4S 1 0 2.00 0.00 2.20 2.20<br> &test<br> ecutmin=100.0, ecutmax=200.0, decut=20.0<br> /<br>3<br>4P 2 1 0.00 0.00 2.50 2.50<br>3D 3 2 10.00 0.00 1.20 1.20<br>4S 1 0 2.00 0.00 2.20 2.20<br> </div>
<div>thanks a lot for your help</div>
<div>sincerely yours </div>
<div>amin</div>
<div> </div>
<div> </div>
<div><span class="gmail_quote">On 12/19/06, <b class="gmail_sendername">Malgorzata Wierzbowska</b> <<a href="mailto:wierzbom@ts.infn.it">wierzbom@ts.infn.it</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">On Tue, 19 Dec 2006, Amin Babazadeh wrote:<br><br><br> For the generation of Zn PP you can use espresso/atomic/ld1.x.
<br> There is an example of the input below.<br> Be ware: necessary energy cutoff will be high if you include d-shell.<br><br>===============================================<br>&input<br> atom='Zn',<br>
config='[Ar] 3d10.0 4s2.0 4p0.0 ',<br> dft='pz'<br> rlderiv=3.0,<br> eminld=-3.0,<br> emaxld= 1.0<br> nld=3<br> iswitch=3<br> /<br>&inputp<br> pseudotype=1,<br> lloc=0,
<br> file_pseudopw='<a href="http://Zn.mt">Zn.mt</a>'<br> rho0=0.01<br>/<br>3<br>4P 2 1 0.00 0.00 2.50 2.50<br>3D 3 2 10.00 0.00 1.20 1.20<br>4S 1 0 2.00 0.00 2.20 2.20<br>&test<br>ecutmin=
100.0, ecutmax=200.0, decut=20.0<br>/<br>3<br>4P 2 1 0.00 0.00 2.50 2.50<br>3D 3 2 10.00 0.00 1.20 1.20<br>4S 1 0 2.00 0.00 2.20 2.20<br>==================================================<br><br>Gosia<br>
<br><br><br>> dear Xunlei<br>> i know there are some pseudopotential in Pwscf web site but for Zn all of<br>> them have been made by USPP i need some other pseudopotential that has been<br>> made for example by NCPP.
<br>> Sincerely yours<br>> amin<br>><br>> On 12/19/06, Xunlei Ding <<a href="mailto:ding@sissa.it">ding@sissa.it</a>> wrote:<br>>><br>>> Dear Amin,<br>>> Here you can find some:<br>>>
<a href="http://www.pwscf.org/pseudo/1.3/html/Zn.html">http://www.pwscf.org/pseudo/1.3/html/Zn.html</a><br>>><br>>> Yours sincerely,<br>>> Ding<br>>><br>>> Amin Babazadeh wrote:<br>>><br>
>> > Dear users<br>>> > I am looking for Zn pseudopotential which hasn't been made by<br>>> > USPP.would you please tell me where can i find it.<br>>> > I will appreciate if anybody give it to me.
<br>>> > Sincerely yours<br>>> ><br>>> > --<br>>> > AMIN<br>>><br>>> _______________________________________________<br>>> Pw_forum mailing list<br>>> <a href="mailto:Pw_forum@pwscf.org">
Pw_forum@pwscf.org</a><br>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>>><br>><br>><br>><br>><br>_______________________________________________
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</div><br><br clear="all"><br>-- <br>AMIN