<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px">okay thanks.<br><div id="yui_3_16_0_ym18_1_1459630614944_2880"><span></span></div><div id="yui_3_16_0_ym18_1_1459630614944_2932"> </div><div id="yui_3_16_0_ym18_1_1459630614944_2847" class="signature"><div id="yui_3_16_0_1_1453821081256_6989"><i id="yui_3_16_0_ym18_1_1459630614944_2856">******************************************************<br><span id="yui_3_16_0_ym18_1_1459630614944_2855" style="background-color:rgb(112, 172, 237);"><b id="yui_3_16_0_ym18_1_1459630614944_2854">Nacir GUECHI</b></span><br></i></div><div id="yui_3_16_0_1_1453821081256_6985"><i>Docteur en Physique du solide.</i></div><div id="yui_3_16_0_1_1453821081256_6981"><i id="yui_3_16_0_ym18_1_1459630614944_2846">Enseignant-Chercheur à l'université du <a rel="nofollow" target="_blank" href="http://www.univ-medea.dz/fr/">Dr. Yahia FARES de Médéa</a>, Algeria (<cite class="_Rm">www.<b>univ-media</b>.dz</cite>).</i></div><div id="yui_3_16_0_1_1453821081256_6975"><i id="yui_3_16_0_ym18_1_1459630614944_2933">Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)</i></div><div id="yui_3_16_0_1_1453821081256_7000"><i><a rel="nofollow" id="yui_3_16_0_1_1453821081256_6999" target="_blank" href="http://laboratoires.univ-setif.dz/L.E.S.I.M.S/">http://laboratoires.univ-setif.dz/L.E.S.I.M.S/</a></i></div></div> <div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: times new roman, new york, times, serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font face="Arial" size="2"> Le Samedi 2 avril 2016 21h52, Laurence Marks <laurence.marks@gmail.com> a écrit :<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv4050495492"><div dir="ltr">As I said, I suggest NOT using those switches during optimisation. Don't, period.</div>
<div class="yiv4050495492gmail_quote">On Apr 2, 2016 14:28, "Nacir GUECHI" <<a rel="nofollow" ymailto="mailto:guechiphy@yahoo.fr" target="_blank" href="mailto:guechiphy@yahoo.fr">guechiphy@yahoo.fr</a>> wrote:<br><blockquote class="yiv4050495492gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div>
<div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;">
<div>thanks for reply.</div>
<div dir="ltr"> i use the package mini; i want know how the file .in1 changes when we added the two switches "-in1new N -in1orig" in the case of optimization+relaxation processes for 05 volumes. furthermore, i thought
to use only -in1new N switch after that i changed the energy increment for semi core states from its value 0.000 to 0.001 and rerun mini again!!!</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">best regards.<br>
</div>
<div><span></span></div>
<div> </div>
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<div><i>******************************************************<br>
<span style="background-color:rgb(112,172,237);"><b>Nacir GUECHI</b></span><br>
</i></div>
<div><i>Docteur en Physique du solide.</i></div>
<div><i>Enseignant-Chercheur à l'université du
<a rel="nofollow" target="_blank" href="http://www.univ-medea.dz/fr/">Dr. Yahia FARES de Médéa</a>, Algeria (<cite>www.<b>univ-media</b>.dz</cite>).</i></div>
<div><i>Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)</i></div>
<div><i><a rel="nofollow" target="_blank" href="http://laboratoires.univ-setif.dz/L.E.S.I.M.S/">http://laboratoires.univ-setif.dz/L.E.S.I.M.S/</a></i></div>
</div>
<div><br>
<br>
</div>
<div style="display:block;">
<div style="font-family:times new roman, new york, times, serif;font-size:16px;">
<div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;">
<div dir="ltr"><font face="Arial" size="2">Le Samedi 2 avril 2016 20h01, Laurence Marks <<a rel="nofollow" ymailto="mailto:laurence.marks@gmail.com" target="_blank" href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>> a écrit :<br>
</font></div>
<br>
<br>
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<div dir="ltr">I suggest NOT using -in1new with MSR1a.</div>
<div>On Apr 2, 2016 06:01, "Nacir GUECHI" <<a rel="nofollow" ymailto="mailto:guechiphy@yahoo.fr" target="_blank" href="mailto:guechiphy@yahoo.fr">guechiphy@yahoo.fr</a>> wrote:<br>
<blockquote style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div>
<div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;">
<div><span>Dear wien users.</span></div>
<div dir="ltr"><span>is the switch <font color="#fdef2b"><font color="#4c76a2">"-in1new 3 -in1orig</font>"
</font>sufficient to do optimization+relaxation?</span></div>
<div dir="ltr"><span>or, we use only the switch <font color="#4c76a2">-in1new3</font>; and after 3 cycles we change
</span><br>
the energy increment from its value 0.000 to 0.001 for semi-core states?</div>
<div dir="ltr"><br>
</div>
<div dir="ltr">with best regards.<br>
</div>
<div>
<div><i>******************************************************<br>
<span style="background-color:rgb(112,172,237);"><b>Nacir GUECHI</b></span><br>
</i></div>
<div><i>Docteur en Physique du solide.</i></div>
<div><i>Enseignant-Chercheur à l'université du <a rel="nofollow" target="_blank" href="http://www.univ-medea.dz/fr/">
Dr. Yahia FARES de Médéa</a>, Algeria (<cite>www.<b>univ-media</b>.dz</cite>).</i></div>
<div><i>Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)</i></div>
<div><i><a rel="nofollow" target="_blank" href="http://laboratoires.univ-setif.dz/L.E.S.I.M.S/">http://laboratoires.univ-setif.dz/L.E.S.I.M.S/</a></i></div>
</div>
</div>
</div>
</blockquote>
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