<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;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Dear all,</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
I'm doing a vc-relax for my material with hybrid functionals and ONCV pseudopotentials.
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
When the job is done I can't find the optimized final coordinates and lattice parameter in the output file , also I noticed that the final pressure is positive and not close to zero, as bellow:</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted1">
<blockquote style="border-color: rgb(200, 200, 200); border-left: 3px solid rgb(200, 200, 200); padding-left: 1ex; margin-left: 0.8ex; color: rgb(102, 102, 102);" itemscope="" itemtype="https://schemas.microsoft.com/QuotedText">
Computing stress (Cartesian axis) and pressure
<div><br class="ContentPasted1">
</div>
<div class="ContentPasted1"> total stress (Ry/bohr**3) (kbar) P= 106.49</div>
<div class="ContentPasted1"> 0.00072391 -0.00000000 0.00000000 106.49 -0.00 0.00</div>
<div class="ContentPasted1"> -0.00000000 0.00072391 0.00000000 -0.00 106.49 0.00</div>
-0.00000000 -0.00000000 0.00072391 -0.00 -0.00 106.49</blockquote>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted1">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="">
<p style="font-family: Calibri; font-size: 11pt;"> I repeated the calculation so many times by modifying some input variables but the same problems always occur for PBE0 and HSE as well.</p>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="">
<p style="font-family: Calibri; font-size: 11pt;"><br>
</p>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="">
<p style="font-family: Calibri; font-size: 11pt;" class="elementToProof">Before the last lines in the output file I find this:</p>
<p style="font-family: Calibri; font-size: 11pt;" class="elementToProof"><br>
</p>
<p style="font-family: Calibri; font-size: 11pt;" class="elementToProof"><br>
</p>
</div>
<blockquote style="border-color: rgb(200, 200, 200); border-left: 3px solid rgb(200, 200, 200); padding-left: 1ex; margin-left: 0.8ex; color: rgb(102, 102, 102);" itemscope="" itemtype="https://schemas.microsoft.com/QuotedText">
<div style="" class="">
<p style="font-family: Calibri; font-size: 11pt;"><span>...</span><br>
</p>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;">Input lattice vectors:</p>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="ContentPasted2">
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> -0.50342437 0.00000000 0.50342437</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> 0.00000000 0.50342437 0.50342437</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> -0.50342437 0.50342437 0.00000000</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;">New lattice vectors in INITIAL alat:</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> -0.50342437 0.00000000 0.50342437</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> 0.00000000 0.50342437 0.50342437</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> -0.50342437 0.50342437 0.00000000</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;">New lattice vectors in NEW alat (for information only):</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> -0.50000000 0.00000000 0.50000000</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> 0.00000000 0.50000000 0.50000000</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> -0.50000000 0.50000000 0.00000000</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;">Discrepancy in bohr = 0.000000 0.000000 0.000000</p>
</div>
<div>
<p style="font-family: Calibri; font-size: 11pt;"><br class="ContentPasted2">
</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> The maximum number of steps has been reached.</p>
</div>
<div>
<p style="font-family: Calibri; font-size: 11pt;"><br class="ContentPasted2">
</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> End of BFGS Geometry Optimization</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> new unit-cell volume = 382.92325 a.u.^3 ( 56.74337 Ang^3 )</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> density = 5.57333 g/cm^3</p>
</div>
<div>
<p style="font-family: Calibri; font-size: 11pt;"><br class="ContentPasted2">
</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;">CELL_PARAMETERS (alat= 11.44879234)</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> -0.503424371 0.000000000 0.503424371</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> 0.000000000 0.503424371 0.503424371</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;"> -0.503424371 0.503424371 0.000000000</p>
</div>
<div>
<p style="font-family: Calibri; font-size: 11pt;"><br class="ContentPasted2">
</p>
</div>
<div class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;">ATOMIC_POSITIONS (crystal)</p>
</div>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="ContentPasted2">
<p style="font-family: Calibri; font-size: 11pt;">....</p>
</div>
</blockquote>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof ContentPasted2">
<div><br class="ContentPasted2">
</div>
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
Where this problem is coming from please and how can I fix it?</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
I attached my input file<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<div style="font-size: 12pt; font-family: Calibri, Arial, Helvetica, sans-serif; color: black; background-color: white;">
<div style="background-color: white;" class="ContentPasted0">------------------------------------------------------------
</div>
<div style="background-color: white;">
<div style="background-color: white;">
<div style="background-color: white;"><span class="ContentPasted0">Salma NAIMI</span><span></span></div>
<span style="background-color: white;"><span class="ContentPasted0">PhD student - Mohamed 5 University-Rabat</span></span></div>
</div>
</div>
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
</body>
</html>