<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1447793768320_6536">Dear All,<br class="" id="yui_3_16_0_1_1447793768320_6541"> I tried to build a supercell with VESTA for MgB2 and I was have this error.<br class="" id="yui_3_16_0_1_1447793768320_6543">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="" id="yui_3_16_0_1_1447793768320_6545">     task #         0<br class="" id="yui_3_16_0_1_1447793768320_6547">     from cdiaghg : error #       129<br class="" id="yui_3_16_0_1_1447793768320_6549">     diagonalization (ZHEGV*) failed<br class="" id="yui_3_16_0_1_1447793768320_6551"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="" id="yui_3_16_0_1_1447793768320_6553">Although, I tried to fixed the problem based on past post on this medium<br class="" id="yui_3_16_0_1_1447793768320_6555">but it seems to be a difficult task.<br class="" id="yui_3_16_0_1_1447793768320_6557"><br class="" id="yui_3_16_0_1_1447793768320_6559">Initial, I did some electronic structure calculations base on three atomic<br class="" id="yui_3_16_0_1_1447793768320_6561">positions which are in agreement with previous works on it. However, the<br class="" id="yui_3_16_0_1_1447793768320_6563">problem started when I tried to build a supercell of 30 atoms with VESTA<br class="" id="yui_3_16_0_1_1447793768320_6565">in order for me to dope it with other element, I was having this error<br class="" id="yui_3_16_0_1_1447793768320_6567">message posted above. I will appreciate if anyone can tell me what is<br class="" id="yui_3_16_0_1_1447793768320_6569">wrong with my input file or how I can go about solving this particular<br class="" id="yui_3_16_0_1_1447793768320_6571">task. I appreciate all your kind gesture as I await your response. The<br class="" id="yui_3_16_0_1_1447793768320_6573">input file is given below:<br class="" id="yui_3_16_0_1_1447793768320_6575"><br class="" id="yui_3_16_0_1_1447793768320_6577">&control<br class="" id="yui_3_16_0_1_1447793768320_6579">      calculation = 'scf'<br class="" id="yui_3_16_0_1_1447793768320_6581">      restart_mode='from_scratch'<br class="" id="yui_3_16_0_1_1447793768320_6583">      prefix='MgB2',<br class="" id="yui_3_16_0_1_1447793768320_6585">pseudo_dir = '/home/work/espresso-5.0/pseudo/',<br class="" id="yui_3_16_0_1_1447793768320_6587">     outdir='./'<br class="" id="yui_3_16_0_1_1447793768320_6589">/<br class="" id="yui_3_16_0_1_1447793768320_6591">&system<br class="" id="yui_3_16_0_1_1447793768320_6593">     ibrav=4,<br class="" id="yui_3_16_0_1_1447793768320_6595">     celldm(1)=11.66,<br class="" id="yui_3_16_0_1_1447793768320_6597">     celldm(3)=1.14,<br class="" id="yui_3_16_0_1_1447793768320_6599">     nat=30,<br class="" id="yui_3_16_0_1_1447793768320_6601">      ntyp=2,<br class="" id="yui_3_16_0_1_1447793768320_6603">     ecutwfc =35.0,<br class="" id="yui_3_16_0_1_1447793768320_6605">      ecutrho =350.0,<br class="" id="yui_3_16_0_1_1447793768320_6607">      occupations= 'smearing',<br class="" id="yui_3_16_0_1_1447793768320_6609">     degauss= 0.03,<br class="" id="yui_3_16_0_1_1447793768320_6611">      smearing= 'cold',<br class="" id="yui_3_16_0_1_1447793768320_6613"> /<br class="" id="yui_3_16_0_1_1447793768320_6615">  &electrons<br class="" id="yui_3_16_0_1_1447793768320_6617">      mixing_beta = 0.7<br class="" id="yui_3_16_0_1_1447793768320_6619">     conv_thr =  1.0d-12<br class="" id="yui_3_16_0_1_1447793768320_6621">     diagonalization = 'cg'<br class="" id="yui_3_16_0_1_1447793768320_6623">/<br class="" id="yui_3_16_0_1_1447793768320_6625"> ATOMIC_SPECIES<br class="" id="yui_3_16_0_1_1447793768320_6627">  Mg 24.3 Mg.pbe-n-rrkjus.UPF<br class="" id="yui_3_16_0_1_1447793768320_6629">  B  10.8 B.pbe-n-rrkjus.UPF<br class="" id="yui_3_16_0_1_1447793768320_6631">ATOMIC_POSITIONS  {angstrom}<br class="" id="yui_3_16_0_1_1447793768320_6633">Mg           0.000000   0.000000   0.000000<br class="" id="yui_3_16_0_1_1447793768320_6635">Mg          -0.000000  -0.000000   1.000000<br class="" id="yui_3_16_0_1_1447793768320_6637">Mg          -0.000000   1.000000   0.000000<br class="" id="yui_3_16_0_1_1447793768320_6639">Mg          -0.000000   1.000000   1.000000<br class="" id="yui_3_16_0_1_1447793768320_6641">Mg           1.000000   0.000000   0.000000<br class="" id="yui_3_16_0_1_1447793768320_6643">Mg           1.000000  -0.000000   1.000000<br class="" id="yui_3_16_0_1_1447793768320_6645">Mg           1.000000   1.000000   0.000000<br class="" id="yui_3_16_0_1_1447793768320_6647">Mg           1.000000   1.000000   1.000000<br class="" id="yui_3_16_0_1_1447793768320_6649">B           -0.000000   0.577350   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6651">B            1.000000   0.577350   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6653">B            0.422650   0.422650   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6655">B            0.577350   0.000000   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6657">B            0.577350   1.000000   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6659">B           -0.000000   0.422650   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6661">B            1.000000   0.422650   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6663">B            0.577350   0.577350   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6665">B            0.422650   0.000000   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6667">B            0.422650   1.000000   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6669">B            0.500000   0.288680   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6671">B            0.711320   0.211320   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6673">B            0.788680   0.500000   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6675">B            0.500000   0.711320   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6677">B            0.288680   0.788680   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6679">B            0.211320   0.500000   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6681">B            0.711320   0.500000   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6683">B            0.788680   0.288680   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6685">B            0.500000   0.211320   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6687">B            0.288680   0.500000   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6689">B            0.211320   0.711320   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6691">B            0.500000   0.788680   0.571000<br class="" id="yui_3_16_0_1_1447793768320_6693">K_POINTS {automatic}<br class="" id="yui_3_16_0_1_1447793768320_6695">18 18 9 0 0 0<br class="" id="yui_3_16_0_1_1447793768320_6697"><br class="" id="yui_3_16_0_1_1447793768320_6699"><br class="" id="yui_3_16_0_1_1447793768320_6701">With best regards,</div><div dir="ltr" id="yui_3_16_0_1_1447793768320_6724">Adeniji Rasaki Idowu</div><div dir="ltr">rskadeniji@yahoo.com<br class="" id="yui_3_16_0_1_1447793768320_6705"><br class="" id="yui_3_16_0_1_1447793768320_6707">   </div><div id="yui_3_16_0_1_1447793729262_2215" class=""><div dir="ltr"><br></div> <span id="yui_3_16_0_1_1447793768320_6710" class=""><a class="" id="yui_3_16_0_1_1447793768320_6712" tabindex="0" href="https://us-mg5.mail.yahoo.com/neo/launch?.rand=8i7akul2hoh25#" data-action="reply_sender">Reply</a>, <a class="" id="yui_3_16_0_1_1447793768320_6714" tabindex="0" href="https://us-mg5.mail.yahoo.com/neo/launch?.rand=8i7akul2hoh25#" data-action="reply_all">Reply All</a> or <a class="" id="yui_3_16_0_1_1447793768320_6716" tabindex="0" href="https://us-mg5.mail.yahoo.com/neo/launch?.rand=8i7akul2hoh25#" data-action="forward">Forward</a></span> <span class="" id="yui_3_16_0_1_1447793768320_6718"> | </span> <span id="yui_3_16_0_1_1447793768320_6720" class=""><a class="" id="yui_3_16_0_1_1447793768320_6722" tabindex="0" href="https://us-mg5.mail.yahoo.com/neo/launch?.rand=8i7akul2hoh25#" data-action="menu">More</a></span></div></div></body></html>