<div dir="ltr"><div><div>Sorry, the in0 file is following, not the previous one.</div><div><b><u><br></u></b></div><div><b><u>in0 file</u></b></div><div><br></div></div><div>TOT XC_B3LYP (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)<br>NR2V IFFT (R2V)<br> 40 40 40 2.00 1 min IFFT-parameters, enhancement factor, iprint<br></div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><i>Best Regards,</i></div><div dir="ltr"><i><br>Santanu Pathak</i><div><i>Senior Research Fellow</i></div><div><i>Variable Energy Cyclotron Centre</i></div><div><i>1/AF Bidhan Nagar, Kolkata-700064, India<br></i></div><div><i>Phone no.: 033-2318-4460 / </i><i><span><i>09163419475</i></span></i></div><div><i> <br></i></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br><div id="mt-signature">
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<span style="color:transparent;font-size:0">11/15/19, 01:01:47 AM</span>
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</div><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/a19f4c7223123fa71b067f54baef433ea82dbba7.png?u=1672989"></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Nov 15, 2019 at 12:57 AM Santanu Pathak <<a href="mailto:santanupathak21@gmail.com">santanupathak21@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>I am following those steps ofcourse only after running a simple calculation with PBA-GGA potential. </div><div>for convenience, I am copying the 3 files in0, in0_grr and inhf I have edited for B3LYP calculation. </div><div>Kindly tell the solution.</div><div><br></div><div><b><u>in0 file</u></b></div><div><br></div><div>TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) <br>NR2V IFFT (R2V)<br> 40 40 40 2.00 1 min IFFT-parameters, enhancement factor, iprint<br></div><div><br></div><div><b><u>in0_grr file</u></b></div><div><br></div><div>TOT EX_SLDA EC_NONE VX_SLDA VC_NONE ( (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) <br>R2V IFFT (R2V)<br> 24 24 40 2.00 1 min IFFT-parameters, enhancement factor, iprint<br></div><div><br></div><div><b><u>inhf file</u></b></div><div><br></div><div>0.2 alpha<br>F screened (T) or unscreened (F)<br>0.165 lambda<br>10 nband<br>6 gmax<br>3 lmaxe<br>3 lmaxv<br>1d-3 tolu<br></div><div><br></div><div>-------------********************------------------************************-------------------------------***************************-----------------</div><br clear="all"><div><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><i>Best Regards,</i></div><div dir="ltr"><i><br>Santanu Pathak</i><div><i>Senior Research Fellow</i></div><div><i>Variable Energy Cyclotron Centre</i></div><div><i>1/AF Bidhan Nagar, Kolkata-700064, India<br></i></div><div><i>Phone no.: 033-2318-4460 / </i><i><span><i>09163419475</i></span></i></div><div><i> <br></i></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br><div id="gmail-m_956690979624455546mt-signature">
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<span style="color:transparent;font-size:0px">11/15/19, 12:56:45 AM</span>
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</div><img width="0" height="0" alt="" style="display: flex;" src="https://mailtrack.io/trace/mail/8900e9eb61a955bc26f12630660b243741b06500.png?u=1672989"></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Nov 15, 2019 at 12:46 AM Santanu Pathak <<a href="mailto:santanupathak21@gmail.com" target="_blank">santanupathak21@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>I am trying a B3LYP calculation. </div><div>I have followed steps as given in manual (p 52 of manual@2018). </div><div>1. XC_B3LYP in case.in0</div><div>2. EX_SLDA and VX_SLDA in case.in0_grr</div><div>3. selected unscreened and alpha 0.2 in case.inhf</div><div>and then running command run_lapw -hf</div> <div>But error is coming as follow. What's the solution?<div><br></div><div> LAPW0 END<br> LAPW0 END<br><b>cp: cannot stat âTadop_neut_relax_PBE_K100.kgen_ibzâ: No such file or directory<br>cp: cannot stat âTadop_neut_relax_PBE_K100.klist_ibzâ: No such file or directory</b><br> LAPW1 END<br> LAPW2 END<br> CORE END<br>OPEN FAILED<br>> stop error<br><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><i><br></i></div><div><i>Best Regards,</i><br></div><div dir="ltr"><i><br>Santanu Pathak</i><div><i>Senior Research Fellow</i></div><div><i>Variable Energy Cyclotron Centre</i></div><div><i>1/AF Bidhan Nagar, Kolkata-700064, India<br></i></div><div><i>Phone no.: 033-2318-4167 / </i><i><span><i>09163419475</i></span></i></div><div><i> <br><br></i></div></div></div></div></div></div></div></div></div><br><div id="gmail-m_956690979624455546gmail-m_-6969065180884859932mt-signature">
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<span style="color:transparent;font-size:0px">11/15/19, 12:45:07 AM</span>
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