<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 12pt;
font-family:Calibri
}
--></style></head>
<body class='hmmessage'><div dir='ltr'>Hi <br>I tried running an scf calculation for a supercell with 120 atoms. I get the following <br>error message :<br>Error in routine regterg (5014): cannot allocate psi<br><br>Below is the output from the run:<br>Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 137.43 Mb ( 37527, 240)<br> NL pseudopotentials 412.28 Mb ( 37527, 720)<br> Each V/rho on FFT grid 21.09 Mb (1382400)<br> Each G-vector array 2.43 Mb ( 318482)<br> G-vector shells 0.03 Mb ( 3845)<br>Largest temporary arrays est. size (Mb) dimensions<br> Auxiliary wavefunctions 274.86 Mb ( 37527, 960)<br> Each subspace H/S matrix 7.03 Mb ( 960, 960)<br> Each <psi_i|beta_j> matrix 1.32 Mb ( 720, 240)<br> Arrays for rho mixing 168.75 Mb (1382400, 8)<br><br>I have 4 GB ram on my machine. Is the error due to memory problems or something else.<br>From the output it appears I have enough memory but not sure how that works.<br>Thanks<br>Vijaya <br>UNM<br>USA<br><br> </div></body>
</html>