<div dir="ltr"><div><div><div><div>Dear Wien2k users,<br><br></div>I have upgraded wien2k version from 13 to 16 successfully but when i do the A2BBO6 (double perovskite) calculation then during the execution of scf error looks like <br><br>forrtl: severe (179): Cannot allocate array - overflow on array size calculation.<br>Image PC Routine Line Source <br>lapw2 000000000051BD2A Unknown Unknown Unknown<br>lapw2 000000000051A8A5 Unknown Unknown Unknown<br>lapw2 00000000004C93C6 Unknown Unknown Unknown<br>lapw2 000000000047BB96 Unknown Unknown Unknown<br>lapw2 00000000004AD22A Unknown Unknown Unknown<br>lapw2 0000000000431A4F fourir_ 112 fourir_tmp_.F<br>lapw2 000000000045996C MAIN__ 747 lapw2_tmp_.F<br>lapw2 00000000004040AC Unknown Unknown Unknown<br>libc.so.6 0000003B5641D9F4 Unknown Unknown Unknown<br>lapw2 0000000000403FB9 Unknown Unknown Unknown<br><br><br></div>While i used maximum 20 nodes, each nodes has 12 processor. So i think there is no issue of memory and also tried complex calculation but similar error occurred. <br></div>RMT value of each atoms is looking fine. <br><br></div><div>I have run same calculation in the past using 13 version there was no error but in wien2k 16 it gives error.<br></div><div><br><br></div>So can you suggest me where will be a possible error.<br><br clear="all"><div><div><div><div><div><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">Thanks & Regards<div>Rajneesh Chaurasiya</div><div>Research Scholar<br></div><div>IIT Jodhpur, India<br></div><div>Mob. No. +91-9584499697<br> +91-7610950803<br></div></div></div></div></div></div></div></div></div>
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