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<div dir="ltr" data-setdir="false">yes that what i want <span><span style="color: rgb(0, 0, 0); font-family: verdana, sans-serif;">to fix certain atom positions</span></span></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: verdana, sans-serif;"><br></span></span></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: verdana, sans-serif;">for this positions :</span></span></div><div dir="ltr" data-setdir="false"><span><div><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"> ATOM 1 position1 :X= 0.88670000 Y=0.66666667 Z=0.75000000</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> position2 :X= 0.33333333 Y=0.22003333 Z=0.41666667</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> position3 X= 0.77996667 Y=0.11330000 Z=0.08333333</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">></span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> ATOM2 position1X=0.25390000 Y=0.25540000 Z=0.66020000</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position2X= 0.74460000 Y=0.99850000 Z=0.32686667</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position3 X= 0.00150000 Y=0.74610000 Z=0.99353333</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">></span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> ATOM3position1 X=0.66666667 Y=0.07740000 Z=0.83860000</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position2X= 0.92260000 Y=0.58926667 Z=0.50526667</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position3 X= 0.41073333 Y=0.33333333 Z=0.17193333</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">></span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> ATOM4position1X=0.33333333 Y=0.38240000 Z=0.91640000</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position2X= 0.61760000 Y=0.95093333 Z=0.58306667</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position3 X= 0.04906667 Y=0.66666667 Z=0.24973333</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">></span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> ATOM5position1 X=0.37650000 Y=0.17900000 Z=0.80190000</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position2 X= 0.82100000 Y=0.19750000 Z=0.46856667</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position3 X= 0.80250000 Y=0.62350000 Z=0.13523333</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">></span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> ATOM6 position1X=0.85110000 Y=0.15410000 Z=0.69700000</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position2 X= 0.84590000 Y=0.69700000 Z=0.36366667</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position3 X= 0.30300000 Y=0.14890000 Z=0.03033333</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">></span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> ATOM7position1X=0.00060000 Y=0.43250000 Z=0.91230000</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position2 x= 0.56750000 Y=0.56810000 Z=0.57896667</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position3 X= 0.43190000 Y=0.99940000 Z=0.24563333</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">></span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> ATOM8 position1 X=0.66800000 Y=0.76580000 Z=0.91990000</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position2 X= 0.23420000 Y=0.90220000 Z=0.58656667</span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">></span><br clear="none" style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">> Position3 X= 0.09780000 Y=0.33200000 Z=0.25323333</span></div><div><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><br></span></div><div><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><br></span></div><div dir="ltr" data-setdir="false"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">accordng to position </span></div><div dir="ltr" data-setdir="false"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">icase.inM :</span></div><div dir="ltr" data-setdir="false"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">for atom 1 : 1.0 1.0 1.0 1</span></div><div dir="ltr" data-setdir="false"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">for atom 2</span></span> 1.0 1.0 1.0 1</span></div><div dir="ltr" data-setdir="false"><div><div dir="ltr" data-setdir="false" style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"><span><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;">for atom 3 </span></span> 1.0 1.0 1.0 1</span></div><div dir="ltr" data-setdir="false" style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"> 1.0 1.0 1.0 1</span></div></div><div dir="ltr" data-setdir="false" style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><div><div dir="ltr" data-setdir="false" style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"> 1.0 1.0 1.0 1</span></div><div dir="ltr" data-setdir="false" style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"> 1.0 1.0 1.0 1</span></div></div><div dir="ltr" data-setdir="false" style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><div><div dir="ltr" data-setdir="false" style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"> 1.0 1.0 1.0 1</span></div><div dir="ltr" data-setdir="false" style="color: rgb(0, 0, 0); font-family: Helvetica Neue, Helvetica, Arial, sans-serif;"><span style="color: rgb(38, 40, 42); font-family: Helvetica, Arial, sans-serif;"> 1.0 1.0 1.0 1</span></div></div></div></div></div></span></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: verdana, sans-serif;">which i put 0 or 1 in case.inM ???</span></span></div><div dir="ltr" data-setdir="false"><span><span style="color: rgb(0, 0, 0); font-family: verdana, sans-serif;"><br></span></span></div><div><br></div>
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Le mercredi 6 mai 2020 à 23:59:07 UTC+1, Laurence Marks <laurence.marks@gmail.com> a écrit :
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<div><div id="yiv3450666993"><div><div dir="ltr"><div class="yiv3450666993gmail_default" style="font-family:verdana, sans-serif;color:#000000;">No, you do not have to change case.inM unless you want to fix certain atom positions (not recommended by me). Only to be done by experts please.</div><div class="yiv3450666993gmail_default" style="font-family:verdana, sans-serif;color:#000000;"><br clear="none"></div><div class="yiv3450666993gmail_default" style="font-family:verdana, sans-serif;color:#000000;">If you have an old case.inM from some related but different structure in the diretory, delete it -- a correct one will be generated for you when it is needed.</div></div><br clear="none"><div class="yiv3450666993gmail_quote"><div class="yiv3450666993yqt8887483161" id="yiv3450666993yqt77825"><div class="yiv3450666993gmail_attr" dir="ltr">On Wed, May 6, 2020 at 5:19 PM djamel slamnia <<a rel="nofollow" shape="rect" ymailto="mailto:djamel4009@yahoo.fr" target="_blank" href="mailto:djamel4009@yahoo.fr">djamel4009@yahoo.fr</a>> wrote:<br clear="none"></div><blockquote class="yiv3450666993gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex;"><div><div style="font-family:Helvetica, Arial, sans-serif;font-size:13px;"><div></div>
<div dir="ltr">thanks a lot for reply Mr Blaha</div><div dir="ltr"><br clear="none"></div><div dir="ltr">yes it will be creat it automaticaly but we have to change the file case.inM according to positions of atoms </div><div dir="ltr"><br clear="none"></div><div dir="ltr"><br clear="none"></div><div><br clear="none"></div>
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Le mercredi 6 mai 2020 à 21:14:14 UTC+1, Peter Blaha <<a rel="nofollow" shape="rect" ymailto="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> a écrit :
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<div><div dir="ltr">Yes, you need a case.inM file.<br clear="none"><br clear="none">But don't worry, it will be created automatically for you when you run<br clear="none"><br clear="none">run_lapw -min<br clear="none"><br clear="none"><br clear="none"><div id="yiv3450666993gmail-m_-7737415294435987834yqtfd26133"><br clear="none">Am 06.05.2020 um 21:52 schrieb djamel slamnia:<br clear="none">> *dear wien2k user's *<br clear="none">> *for minimisation positions: i need case.inM for position below ???*<br clear="none">> <br clear="none">> ATOM 1 position1 :X= 0.88670000 Y=0.66666667 Z=0.75000000<br clear="none">> position2 :X= 0.33333333 Y=0.22003333 Z=0.41666667<br clear="none">> position3 X= 0.77996667 Y=0.11330000 Z=0.08333333<br clear="none">> <br clear="none">> ATOM2 position1X=0.25390000 Y=0.25540000 Z=0.66020000<br clear="none">> Position2X= 0.74460000 Y=0.99850000 Z=0.32686667<br clear="none">> Position3 X= 0.00150000 Y=0.74610000 Z=0.99353333<br clear="none">> <br clear="none">> ATOM3position1 X=0.66666667 Y=0.07740000 Z=0.83860000<br clear="none">> Position2X= 0.92260000 Y=0.58926667 Z=0.50526667<br clear="none">> Position3 X= 0.41073333 Y=0.33333333 Z=0.17193333<br clear="none">> <br clear="none">> ATOM4position1X=0.33333333 Y=0.38240000 Z=0.91640000<br clear="none">> Position2X= 0.61760000 Y=0.95093333 Z=0.58306667<br clear="none">> Position3 X= 0.04906667 Y=0.66666667 Z=0.24973333<br clear="none">> <br clear="none">> ATOM5position1 X=0.37650000 Y=0.17900000 Z=0.80190000<br clear="none">> Position2 X= 0.82100000 Y=0.19750000 Z=0.46856667<br clear="none">> Position3 X= 0.80250000 Y=0.62350000 Z=0.13523333<br clear="none">> <br clear="none">> ATOM6 position1X=0.85110000 Y=0.15410000 Z=0.69700000<br clear="none">> Position2 X= 0.84590000 Y=0.69700000 Z=0.36366667<br clear="none">> Position3 X= 0.30300000 Y=0.14890000 Z=0.03033333<br clear="none">> <br clear="none">> ATOM7position1X=0.00060000 Y=0.43250000 Z=0.91230000<br clear="none">> Position2 x= 0.56750000 Y=0.56810000 Z=0.57896667<br clear="none">> Position3 X= 0.43190000 Y=0.99940000 Z=0.24563333<br clear="none">> <br clear="none">> ATOM8 position1 X=0.66800000 Y=0.76580000 Z=0.91990000<br clear="none">> Position2 X= 0.23420000 Y=0.90220000 Z=0.58656667<br clear="none">> <br clear="none">> Position3 X= 0.09780000 Y=0.33200000 Z=0.25323333</div><br clear="none">> <br clear="none">> <br clear="none">> _______________________________________________<br clear="none">> Wien mailing list<br clear="none">> <a rel="nofollow" shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">> <a rel="nofollow" shape="rect" target="_blank" href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GWlx8xcxgAONE0l1FU1nZFeUMPXgPecA2LhixSdtPU0qqhZWUkoBF-CwlBCpel0gzTpMyw$">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">> SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" target="_blank" href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GWlx8xcxgAONE0l1FU1nZFeUMPXgPecA2LhixSdtPU0qqhZWUkoBF-CwlBCpel3WsO5gQQ$">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">> <br clear="none"><br clear="none">-- <br clear="none">Peter Blaha<br clear="none">Inst.Materials Chemistry<br clear="none">TU Vienna<br clear="none">Getreidemarkt 9<br clear="none">A-1060 Vienna<br clear="none">Austria<br clear="none">+43-1-5880115671<br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a rel="nofollow" shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a rel="nofollow" shape="rect" target="_blank" href="https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GWlx8xcxgAONE0l1FU1nZFeUMPXgPecA2LhixSdtPU0qqhZWUkoBF-CwlBCpel0gzTpMyw$">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" target="_blank" href="https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GWlx8xcxgAONE0l1FU1nZFeUMPXgPecA2LhixSdtPU0qqhZWUkoBF-CwlBCpel3WsO5gQQ$">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><div id="yiv3450666993gmail-m_-7737415294435987834yqtfd90346"><br clear="none"></div></div></div>
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</blockquote></div></div><br clear="all"><div><br clear="none"></div>-- <br clear="none"><div class="yiv3450666993gmail_signature" dir="ltr"><div dir="ltr">Professor Laurence Marks<br clear="none">Department of Materials Science and Engineering<br clear="none">Northwestern University<br clear="none"><a rel="nofollow" shape="rect" target="_blank" href="http://www.numis.northwestern.edu/">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a rel="nofollow" shape="rect" target="_blank" href="http://www.numis.northwestern.edu/MURI">www.numis.northwestern.edu/MURI</a><br clear="none">Co-Editor, Acta Cryst A<br clear="none">"Research is to see what everybody else has seen, and to think what nobody else has thought"<br clear="none">Albert Szent-Gyorgi</div></div></div></div></div><div class="yqt8887483161" id="yqt25151">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div></div>
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