<div dir="ltr"><div><div>Thank you sir but i needed little clarification.<br> Do we have to use this parameter during relaxation?. Because if we do then forces and stress are not implemented with this parameter.I actually used pmw.x after relaxation and used U_projection_type as 'file' in scf calculation.Is that okay.?<br><br></div>Thank you,<br></div>A.khan<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 7, 2017 at 3:23 PM, Cococcioni Matteo <span dir="ltr"><<a href="mailto:matteo.cococcioni@epfl.ch" target="_blank">matteo.cococcioni@epfl.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">



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<div>Dear Akmal,</div>
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<div>the orthogonalization of the atomic wave functions is controlled from input through the parameter U_projection_type. put it equal to “ortho-atomic” if you want them orthogonalized.</div>
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<div>On Nov 7, 2017, at 5:11 AM, Akmal Khan <<a href="mailto:khanakmal982@gmail.com" target="_blank">khanakmal982@gmail.com</a>> wrote:</div>
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<div>Dear QE users and experts,<br>
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                What will be the effect on different results if the wave functions are not orthogonalized and how we can achieve orthogonalization in  LDA+U calculation.<br>
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Thank you,<br>
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A.Khan<br>
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M.phil Research Student</div>
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<div>Matteo Cococcioni</div>
<div>Theory and Simulation of Materials</div>
<div>École Polytechnique Fédérale de Lausanne</div>
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