<div dir="ltr">Dear <span style="font-size:12.8px;font-weight:bold;white-space:nowrap">Sourav, </span>please read the PP-QE manual...!!!!!! Why??<div><br><div><div> e1(1)= 16, e1(2)= 0, e1(3)= 0,</div><div> e2(1)= 0, e2(2)= 16, e2(3)= 0,</div><div> x0(1)= 0, x0(2)= 0, x0(3)= 1.50,</div><div><br></div><div>x, e1 and e2 must be un "ALAT" units ..!!</div><div><a name="idp26773744" style="color:rgb(34,34,34);font-family:arial,helvetica,sans-serif;font-size:medium"><br><table border="0" width="100%" style="margin-bottom:20px"><tbody><tr><td style="padding:5px 5px 5px 30px;background:rgb(255,235,198)"><table style="border:0px solid rgb(80,80,135);margin-bottom:10px;table-layout:auto;width:700px"><tbody><tr><td><table style="border:1px solid rgb(187,153,119);margin-bottom:10px;table-layout:auto;width:682px;padding:5px 5px 0px"><tbody><tr><td><b>ELSEIF </b><em>iflag = 2</em> :<blockquote><table style="border:3px solid rgb(187,153,119);margin-bottom:10px;table-layout:auto;width:555px;padding:5px 5px 0px 30px;background-color:rgb(255,221,187)"><tbody><tr><td><b>the following variables are REQUIRED:</b><p></p><table width="100%" style="border:2px solid rgb(181,181,0);margin-bottom:10px;table-layout:auto;background-color:rgb(255,255,255)"><tbody><tr><th align="left" valign="top" width="20%" style="white-space:nowrap;padding:2px 2px 2px 10px;background:rgb(255,255,153)"><a name="idp26798320"></a><a name="e1">e1(i), </a><a name="idp26798944"></a><a name="e2">e2(i), i=1,3</a></th><td style="vertical-align:top;padding:2px 2px 2px 5px;background:rgb(255,255,195)">REAL</td></tr><tr><td align="left" valign="top" colspan="2"><blockquote><pre>3D vectors which determine the plotting plane
(must be orthogonal)
</pre></blockquote></td></tr></tbody></table><div align="right">[<a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#__top__">Back to Top</a>]</div><a name="idp26800224"></a><a name="x0"><table width="100%" style="border:2px solid rgb(181,181,0);margin-bottom:10px;table-layout:auto;background-color:rgb(255,255,255)"><tbody><tr><th width="20%" style="white-space:nowrap;vertical-align:top;padding:2px 2px 2px 10px;background:rgb(255,255,153)">x0(i), i=1,3</th><td style="vertical-align:top;padding:2px 2px 2px 5px;background:rgb(255,255,195)">REAL</td></tr><tr><td align="left" valign="top" colspan="2"><blockquote><pre>3D vector, origin of the plane
</pre></blockquote></td></tr></tbody></table></a><div align="right"><a name="x0">[</a><a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#__top__">Back to Top</a>]</div><pre>!!! x0, e1, e2 are in alat units !!!</pre></td></tr></tbody></table></blockquote></td></tr></tbody></table></td></tr></tbody></table></td></tr></tbody></table></a></div><div class="gmail_extra"><br><div class="gmail_quote"><br></div><div class="gmail_quote"><br></div><div class="gmail_quote">2016-04-25 8:24 GMT-03:00 Sourav Mondal <span dir="ltr"><<a href="mailto:souravchembwn@gmail.com" target="_blank">souravchembwn@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear all,<br><br></div> I am sorry to say that I have attached wrong input in my previous mail. Please check the files now. I have kept the same prefix name in all cases. <br><span class=""><div><br>1. input for scf calculation<br></div><div>2.input for pp.x run<br></div>3. output of pp.x<br><br></span></div><div class="gmail_extra"><span class=""><br clear="all"><div><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div>Thanks<br></div><div>--------------------------------------------<br>Sourav Mondal<br></div>PhD Student<br></div>JNCASR , Bangalore<br></div>Pin- 560064<br></div>India<br></div></div></div></div></div></div></div>
<br></span><div><div class="h5"><div class="gmail_quote">On Mon, Apr 25, 2016 at 4:18 PM, Arles V. Gil Rebaza <span dir="ltr"><<a href="mailto:arvifis@gmail.com" target="_blank">arvifis@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr">dear Sourav, the prefix='Au_Ge' of the PP input file, must be equal of the SCF input file (prefix = 'Au_Ge-stm'). Please read the QE manual.<div><br></div><div>Best</div><div><br></div><div>Arles V. GIl Rebaza</div><div>IFLP - Argentina.</div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div>2016-04-25 6:59 GMT-03:00 Sourav Mondal <span dir="ltr"><<a href="mailto:souravchembwn@gmail.com" target="_blank">souravchembwn@gmail.com</a>></span>:<br></div></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div><div><div dir="ltr"><div>Dear Sirs,<br><br></div><div> I want to generate STM images using Quantum espresso but I am facing difficulties in running pp.x. I have run a scf calculation to generate output files before running pp.x. scf calculation was terminated normally.But when I have tried to run the pp.x, I got the following type of error<br><br><b>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine chdens (1):<br> Not implemented, please read above<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping .</b>..<br><br></div><div>I have tried to run with different version of espresso but in every case I got the same error.<br><br></div><div>I am attaching files with this mail :<br><br></div><div>1. input for scf calculation<br></div><div>2.input for pp.x run<br></div><div>3. output of pp.x<br><br></div><div>Input for scf has 545 atomic coordinates. This is an input for a slab calculation of two layer thickness.<br> <br></div><div>Please help me to sort out this problem.<br></div><div><div><br clear="all"><div><div><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div>Thanks<br></div><div>--------------------------------------------<br>Sourav Mondal<br></div>PhD Student<br></div>JNCASR , Bangalore<br></div>Pin- 560064<br></div>India<br></div></div></div></div></div></div></div>
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