<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none"><!--P{margin-top:0;margin-bottom:0;} p
{margin-top:0;
margin-bottom:0}--></style>
</head>
<body dir="ltr" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Dear Davide,<br>
<font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"></font></p>
<div dir="ltr" style="font-size:12pt; color:#000000; background-color:#FFFFFF; font-family:Calibri,Arial,Helvetica,sans-serif">
<div id="divRplyFwdMsg" dir="ltr">
<div> </div>
</div>
<div>
<p>> Dear all</p>
<p>> When I try to calculate the charge response using turbo_lanczos.x. I obtain this error:<br>
</p>
<p> > Error in routine lr_read_wfc (1): This type of the supercell is not supported<br>
</p>
<p><br>
</p>
<p>Actually this message comes from the routine "shift_d0psi" in TDDFPT/src, and not from the routine "lr_read_wfc". The name of the routine in the errore message is going to be fixed.<br>
</p>
<p><br>
</p>
<p>> The system I am studying is a MOF with 120 atoms and 5 atom types: Y,C,N,O,H.</p>
<p><br>
</p>
<p>What is MOF? (sorry for my ignorance) <br>
</p>
<p><br>
</p>
<p>> The wavefunction is hybrid HSE and the cell parameters (optimised using pbesol) are:
</p>
<p>> CELL_PARAMETERS (angstrom)<br>
> 13.942330435 -0.002163729 0.276449127<br>
> -0.000947780 6.429695941 0.000316833<br>
> -2.188037024 0.001050297 14.196933852<br>
</p>
<p><br>
</p>
<p>The cell is not orthorombic, this is why the routine "shift_d0psi" complains (because this routine was not generalized/tested for cells with lattice vectors which are not orthogonal to each other).
</p>
<p><br>
</p>
<p>Is your system a molecule? If yes, then you may try to solve your problem in two ways:</p>
<p><br>
</p>
<p>1. Easy way: shift your molecule to the center of the supercell and set lshift_d0psi=.false.</p>
<p>2. More complicated way: Generalize the routine "shift_d0psi" to deal with cells with non-orthogonal lattice vectors.
<br>
</p>
<p><br>
</p>
<p>> Can you help me in finding what is wrong? and more important is this problem fixable?</p>
<p><br>
</p>
>Cheers
<p>>Davide</p>
<p><br>
</p>
<p>Please provide your affiliation.</p>
<p><br>
</p>
<p>Best regards,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font>
</font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">Laboratory of Theory and Simulation of Materials
<font color="808080"><font face="'Times New Roman', Times, serif">(THEOS)</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"><br>
</font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<a href="http://people.epfl.ch/265334" tabindex="0" id="NoLP">http://people.epfl.ch/265334</a>
<p><br>
</p>
<p><br>
</p>
</div>
</div>
</body>
</html>