<div>Thanks for your help , I did it following your suggestion ,and the output <br>gives </div>
<div> </div>
<div> task # 0<br> from run_pseudo : error # 1<br> Errors in PS-KS equation</div>
<div>I don't know what cause this error.</div>
<div>thank you <br></div>
<div class="gmail_quote">2008/12/15 Guido Fratesi <span dir="ltr"><<a href="mailto:fratesi@mater.unimib.it">fratesi@mater.unimib.it</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Yumin,<br>try changing<br>
<div class="Ih2E3d"> 5S 1 0 2.00 0.50 2.10 2.60 0.00<br></div>to<br> 5S 1 0 2.00 0.00 2.10 2.60 0.00<br>(a value different from zero means that you are specifying the energy<br>for an empty state, which is what you might want to do in order to add a<br>
second projector for the same state, in that case with charge=0)<br>Hope this helps,<br>Guido<br>
<div>
<div></div>
<div class="Wj3C7c"><br>On Mon, 15 Dec 2008, yumin qian wrote:<br><br>>><br>>> Dear PWSCF users<br>>><br>> I meet a problem in pseudo potential generation using the 'atomic'<br>> package<br>
> I meet various problems such as<br>> from run_pseudo : error # 1<br>> Errors in PS-KS equation<br>><br>><br>><br>> from ld1_readin : error # 1<br>> unbound states must be empty<br>
><br>><br>> from ld1_readin : error # 1<br>> only one local channel<br>><br>><br>> I think all of the problems arise from the wrong setting of<br>> PseudoPotentialGenerationCards<br>
> my question is how to set this section to avoid this error .Is<br>> there a general reference about the setting of this section ?<br>> I look into the atomic_doc folder ,but I can not find the solution .<br>
><br>> this is my input file<br>> &input<br>> title='Sr',<br>> zed=38.0,<br>> rel=0,<br>> iswitch=3,<br>> rlderiv=2.50,<br>> eminld=-4.0,<br>
> emaxld=4.0,<br>> deld=0.02,<br>> config='[Kr] 5s2 5p0',<br>> dft='LDA'<br>> /<br>> &inputp<br>> pseudotype=2,<br>> lloc=0,<br>> file_pseudopw='Sr_LDA_TM.UPF',<br>
> nlcc=.true.,<br>> tm=.true.,<br>> rcore=1.2,<br>> rcloc=2.0<br>> /<br>> 2<br>> 5P 2 1 0.00 0.00 2.20 3.40 0.00<br>> 5S 1 0 2.00 0.50 2.10 2.60 0.00<br>> ~<br>
><br>> the output gives :<br>> from ld1_readin : error # 1<br>> unbound states must be empty<br>><br>><br>> Can anyone help me , many thanks.<br>><br>><br>><br>><br><br>--<br>
</div></div>Guido Fratesi<br><br>Dipartimento di Scienza dei Materiali<br>Universita` degli Studi di Milano-Bicocca<br>via Cozzi 53, 20125 Milano, Italy<br><br>_______________________________________________<br>Pw_forum mailing list<br>
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<br>-- <br>Sincerely Y. M. Qian <br>Lab.of Condensed Matter Theory and Materials Computation <br>Institute of Physics <br>Chinese Academy of Sciences<br>Tel: + 8610 8264 9147<br><a href="mailto:E-Mail%3Ayuminqian@gmail.com">E-Mail:yuminqian@gmail.com</a> <br>
P.O.Box 603 Beijing 100190<br>China <br><br>