<html><body><div style="color:#000; background-color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:12pt"><div><span>Thanks a lot sir,</span></div><div><br><span></span></div><div><span>i have 54 atoms and RMT is 1.32.............previously i have done my calculation with 50 atoms per unit cell.<br></span></div><div><br></div> <div style="font-family: Courier New, courier, monaco, monospace, sans-serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, August 8, 2012 1:38 AM<br> <b><span style="font-weight:
bold;">Subject:</span></b> Re: [Wien] help required<br> </font> </div> <br>
The message tells you everything:<br><br> > forrtl: severe (179): Cannot allocate array - overflow on array size calculation.<br><br>For this calculation you may need a bigger computer (more RAM), or<br>use the mpi-parallel version (if you have a corresponding hardware) or<br><br>MOST LIKELY: make sure your cell is correctly defined (what are your RMTs, how many atoms ?)<br> what is your RKmax ? Reduce it !<br><br><br>Am 08.08.2012 09:51, schrieb arqum hashmi:<br>> Dear Wien2k users and Prof Blaha,<br>><br>> i am doing calculation of multilayer Boron nitride and Graphene. i made their 3x3x1 cell. After initialization, when i started scf cycle, suddenly lapw1 crashed and it giving this<br>> error in STDOUT.<br>><br>> LAPW0 END<br>> forrtl: severe (179): Cannot allocate array - overflow on array size calculation.<br>> Image PC
Routine Line Source<br>> lapw1c 080FF8A7 Unknown Unknown Unknown<br>> lapw1c 080FEEC7 Unknown Unknown Unknown<br>> lapw1c 080C57E6 Unknown Unknown Unknown<br>> lapw1c 08095030 Unknown Unknown Unknown<br>> lapw1c 080B173D Unknown Unknown Unknown<br>> lapw1c 0807756F matrices_mp_init_
552 modules_tmp_.F<br>> lapw1c 08052B21 coors_ 209 coors.f<br>> lapw1c 08050C38 calkpt_ 144 calkpt_tmp_.F<br>> lapw1c 08071504 MAIN__ 61 lapw1_tmp_.F<br>> lapw1c 0804B151 Unknown Unknown Unknown<br>> libc.so.6 5622CBE5 Unknown Unknown Unknown<br>> lapw1c 0804B081 Unknown
Unknown Unknown<br>> forrtl: severe (179): Cannot allocate array - overflow on array size calculation.<br>> Image PC Routine Line Source<br>> lapw1c 080FF8A7 Unknown Unknown Unknown<br>> lapw1c 080FEEC7 Unknown Unknown Unknown<br>> lapw1c 080C57E6 Unknown Unknown Unknown<br>> lapw1c 08095030 Unknown Unknown Unknown<br>> lapw1c
080B173D Unknown Unknown Unknown<br>> lapw1c 0807756F matrices_mp_init_ 552 modules_tmp_.F<br>> lapw1c 08052B21 coors_ 209 coors.f<br>> lapw1c 08050C38 calkpt_ 144 calkpt_tmp_.F<br>> lapw1c 08071504 MAIN__ 61 lapw1_tmp_.F<br>> lapw1c 0804B151 Unknown Unknown Unknown<br>> libc.so.6 5622CBE5
Unknown Unknown Unknown<br>> lapw1c 0804B081 Unknown Unknown Unknown<br>><br>>> stop error<br>><br>><br>> Please guide me how can i solve this problem.i will be very thankful to you.<br>><br>><br>> Thanks and Regards<br>> Arqum Hashmi<br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>><br><br>-- <br><br>
P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>Email: <a ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: http://info.tuwien.ac.at/theochem/<br>--------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br> </div> </div> </div></body></html>