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<div dir="ltr">Hi,<br><br>is ev.x now different from what have you used for MgO? <br><br>Best,<br>Ali<br><hr id="stopSpelling">Date: Tue, 26 Feb 2013 13:58:50 +0000<br>From: tsakhrawi@yahoo.com<br>To: Pw_forum@pwscf.org<br>Subject: [Pw_forum] ev.x with parallel execution<br><br><div>dear all, <br></div><div><span id="ecxresult_box" class="ecxlong_text" lang="en"><span class="ecxhps">I go</span> <span class="ecxhps">to use</span> <span class="ecxhps">parallel</span> <span class="ecxhps">executions</span><span class="ecx">, </span></span><span id="ecxresult_box" class="ecxlong_text" lang="en"><span class="ecxhps">i can</span> <span class="ecxhps">execute</span> <span class="ecxhps">pw.x</span><span>,</span> <span class="ecxhps">dos.x</span><span>, ....</span> <span class="ecxhps">but not</span> <span class="ecxhps">ev.x</span> <span class="ecxhps">!!!</span></span></div><div><span id="ecxresult_box" class="ecxlong_text ecxshort_text" lang="en"><span class="ecxhps">there is any idea how to proceed??<br></span></span></div><div><span id="ecxresult_box" class="ecxlong_text ecxshort_text" lang="en"><span class="ecxhps">thanks in advance</span></span></div><div><br><span id="ecxresult_box" class="ecxlong_text ecxshort_text" lang="en"><span class="ecxhps"></span></span></div><div><span id="ecxresult_box" class="ecxlong_text ecxshort_text" lang="en"><span class="ecxhps">================<br></span></span></div><div><span id="ecxresult_box" class="ecxlong_text ecxshort_text" lang="en"><span class="ecxhps">Sakhraoui Taoufik</span></span></div><div><span id="ecxresult_box" class="ecxlong_text ecxshort_text" lang="en"><span class="ecxhps">LMCN</span></span></div><div><span id="ecxresult_box" class="ecxlong_text ecxshort_text" lang="en"><span class="ecxhps">F</span></span><span id="ecxresult_box" class="ecxlong_text ecxshort_text" lang="en"><span class="ecxhps">aculty of science <br></span></span></div><div><span id="ecxresult_box" class="ecxlong_text ecxshort_text" lang="en"><span class="ecxhps">Monastir, Tunisia</span></span></div><span id="ecxresult_box" class="ecxlong_text ecxshort_text" lang="en"><span class="ecxhps">================</span></span><br><br><br>> From: giannozz@democritos.it<br>> Date: Sat, 1 Dec 2012 16:33:23 +0100<br>> To: tsakhrawi@yahoo.com; pw_forum@pwscf.org<br>> Subject: Re: [Pw_forum] ev.x problem with MgO<br>> <br>> <br>> On Dec 1, 2012, at 10:49 , Sakhrawi Taoufek wrote:<br>> <br>> > the problem is that only in the case of compound MgO, it gives me <br>> > no result<br>> <br>> if you do not show the data file read by ev.x, it is hard to say <br>> anything<br>> <br>> P.<br>> ---<br>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>> Phone +39-0432-558216, fax +39-0432-558222<br>> <br><br>Date: Sat, 1 Dec 2012 18:24:54 +0530<br>From: pandey.bramha@gmail.com<br>To: tsakhrawi@yahoo.com; pw_forum@pwscf.org<br>Subject: Re: [Pw_forum] ev.x problem with MgO<br><br>What type of error messages you are obtaining?<br><br><div class="ecxgmail_quote">On Sat, Dec 1, 2012 at 3:19 PM, Sakhrawi Taoufek <span dir="ltr"><<a href="mailto:tsakhrawi@yahoo.com">tsakhrawi@yahoo.com</a>></span> wrote:<br>
<blockquote class="ecxgmail_quote" style="border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:18pt;font-family:tahoma,new york,times,serif"><div>Dear all, <br></div><span lang="en"><span>I try to</span> <span>optimize the</span> <span>lattice parameter of</span> <span>different</span> <span>compounds</span>, i fit <span>with</span><span></span> <span>ev.x</span><span>, the problem</span> <span>is that only</span> <span>in</span> <span>the case of compound</span> <span>MgO,</span> <span>it</span> <span>gives me no</span> <span>result???!!!!!!!!</span></span><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:tahoma,new york,times,serif">
############################################<br></div><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:tahoma,new york,times,serif">[***@*** MgO_cc]$ ../../../bin/ev.x <br> Lattice parameter or Volume are in (au, Ang) > <br>
</div></div></div></blockquote><div>here you give au or Ang depending on your data file. <br></div><blockquote class="ecxgmail_quote" style="border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:18pt;font-family:tahoma,new york,times,serif">
<div style="font-style:normal;font-size:24px;background-color:transparent;font-family:tahoma,new york,times,serif"> Enter type of bravais lattice (fcc, bcc, sc, hex) > bcc<br> Enter type of equation of state :<br>
1=birch1, 2=birch2, 3=keane, 4=murnaghan > 4<br> Input file > mgo.etot_vs_alat</div></div></div></blockquote><div>If you are puting write Input file, definitely it will ask for output file name also. <br></div>
<blockquote class="ecxgmail_quote" style="border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:18pt;font-family:tahoma,new york,times,serif"><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:tahoma,new york,times,serif">
<br></div><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:tahoma,new york,times,serif"><br></div><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:tahoma,new york,times,serif">
#############################################<br>There is any idea??</div><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:tahoma,new york,times,serif">any suggestion will be appreciated.</div>
<div style="font-style:normal;font-size:24px;background-color:transparent;font-family:tahoma,new york,times,serif">Thanks</div><pre>--------------------------------<br><span style="color:rgb(91,91,91);font-family:garamond,new york,times,serif">Sakhraoui Taoufik</span><br style="color:rgb(91,91,91);font-family:garamond,new york,times,serif">
<span style="color:rgb(91,91,91);font-family:garamond,new york,times,serif">Ph.D student </span><br style="color:rgb(91,91,91);font-family:garamond,new york,times,serif"><span style="color:rgb(91,91,91);font-family:garamond,new york,times,serif">Faculty of Sciences of
Monastir</span><br style="color:rgb(91,91,91);font-family:garamond,new york,times,serif"><span style="color:rgb(91,91,91);font-family:garamond,new york,times,serif">Department of Physics</span><br style="color:rgb(91,91,91);font-family:garamond,new york,times,serif">
<span style="font-style:italic;color:rgb(91,91,91);font-family:garamond,new york,times,serif;font-weight:bold">L.M.C.N</span><br style="color:rgb(91,91,91);font-family:garamond,new york,times,serif"><span style="color:rgb(91,91,91);font-family:garamond,new york,times,serif">Monastir, Tunisia</span><br>
--------------------------------</pre><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:tahoma,new york,times,serif"><br><br></div><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:tahoma,new york,times,serif">
<br></div><div style="font-style:normal;font-size:24px;background-color:transparent;font-family:tahoma,new york,times,serif"><br></div></div></div><br>_______________________________________________<br>
Pw_forum mailing list<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>
Dhanbad, INDIA.<hr id="stopSpelling">Date: Sat, 1 Dec 2012 09:49:34 +0000<br>From: tsakhrawi@yahoo.com<br>To: Pw_forum@pwscf.org<br>Subject: [Pw_forum] ev.x problem with MgO<br><br><div>Dear all, <br></div><span id="ecxresult_box" class="ecx" lang="en"><span class="ecxhps">I try to</span> <span class="ecxhps">optimize the</span> <span class="ecxhps">lattice parameter of</span> <span class="ecxhps">different</span> <span class="ecxhps">compounds</span>, i fit <span class="ecxhps">with</span><span class="ecxhps"></span> <span class="ecxhps">ev.x</span><span class="ecx">, the problem</span> <span class="ecxhps">is that only</span> <span class="ecxhps">in</span> <span class="ecxhps">the case of compound</span> <span class="ecxhps">MgO,</span> <span class="ecxhps">it</span> <span class="ecxhps">gives me no</span> <span class="ecxhps">result???!!!!!!!!</span></span><div style="color:rgb(0, 0, 0);font-size:24px;font-family:tahoma,new york,times,serif;background-color:transparent;font-style:normal">############################################<br></div><div style="color:rgb(0, 0, 0);font-size:24px;font-family:tahoma,new york,times,serif;background-color:transparent;font-style:normal">[***@*** MgO_cc]$ ../../../bin/ev.x <br> Lattice parameter or Volume are in (au, Ang) > <br> Enter type of bravais lattice (fcc, bcc, sc, hex) > bcc<br> Enter type of equation of state :<br> 1=birch1, 2=birch2, 3=keane, 4=murnaghan > 4<br> Input file > mgo.etot_vs_alat</div><div style="color:rgb(0, 0, 0);font-size:24px;font-family:tahoma,new york,times,serif;background-color:transparent;font-style:normal"><br></div><div style="color:rgb(0, 0, 0);font-size:24px;font-family:tahoma,new york,times,serif;background-color:transparent;font-style:normal"><br></div><div style="color:rgb(0, 0, 0);font-size:24px;font-family:tahoma,new york,times,serif;background-color:transparent;font-style:normal">#############################################<br>There is any idea??</div><div style="color:rgb(0, 0, 0);font-size:24px;font-family:tahoma,new york,times,serif;background-color:transparent;font-style:normal">any suggestion will be appreciated.</div><div style="color:rgb(0, 0, 0);font-size:24px;font-family:tahoma,new york,times,serif;background-color:transparent;font-style:normal">Thanks</div><pre>--------------------------------<br><span style="color:rgb(91, 91, 91);font-family:garamond,new york,times,serif">Sakhraoui Taoufik</span><br style="color:rgb(91, 91, 91);font-family:garamond,new york,times,serif"><span style="color:rgb(91, 91, 91);font-family:garamond,new york,times,serif">Ph.D student </span><br style="color:rgb(91, 91, 91);font-family:garamond,new york,times,serif"><span style="color:rgb(91, 91, 91);font-family:garamond,new york,times,serif">Faculty of Sciences of
Monastir</span><br style="color:rgb(91, 91, 91);font-family:garamond,new york,times,serif"><span style="color:rgb(91, 91, 91);font-family:garamond,new york,times,serif">Department of Physics</span><br style="color:rgb(91, 91, 91);font-family:garamond,new york,times,serif"><span style="font-style:italic;color:rgb(91, 91, 91);font-family:garamond,new york,times,serif;font-weight:bold">L.M.C.N</span><br style="color:rgb(91, 91, 91);font-family:garamond,new york,times,serif"><span style="color:rgb(91, 91, 91);font-family:garamond,new york,times,serif">Monastir, Tunisia</span><br>--------------------------------</pre></div>
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