<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 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