<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_5355">Dear All,<br class="" id="yui_3_16_0_1_1447793768320_5360"> 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_5362">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="" id="yui_3_16_0_1_1447793768320_5364"> task # 0<br class="" id="yui_3_16_0_1_1447793768320_5366"> from cdiaghg : error # 129<br class="" id="yui_3_16_0_1_1447793768320_5368"> diagonalization (ZHEGV*) failed<br class="" id="yui_3_16_0_1_1447793768320_5370"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="" id="yui_3_16_0_1_1447793768320_5372">Although, I tried to fixed the problem based on past post on this medium<br class="" id="yui_3_16_0_1_1447793768320_5374">but it seems to be a difficult task.<br class="" id="yui_3_16_0_1_1447793768320_5376"><br class="" id="yui_3_16_0_1_1447793768320_5378">Initial, I did some electronic structure calculations base on three atomic<br class="" id="yui_3_16_0_1_1447793768320_5380">positions which are in agreement with previous works on it. However, the<br class="" id="yui_3_16_0_1_1447793768320_5382">problem started when I tried to build a supercell of 30 atoms with VESTA<br class="" id="yui_3_16_0_1_1447793768320_5384">in order for me to dope it with other element, I was having this error<br class="" id="yui_3_16_0_1_1447793768320_5386">message posted above. I will appreciate if anyone can tell me what is<br class="" id="yui_3_16_0_1_1447793768320_5388">wrong with my input file or how I can go about solving this particular<br class="" id="yui_3_16_0_1_1447793768320_5390">task. I appreciate all your kind gesture as I await your response. The<br class="" id="yui_3_16_0_1_1447793768320_5392">input file is given below:<br class="" id="yui_3_16_0_1_1447793768320_5394"><br class="" id="yui_3_16_0_1_1447793768320_5396">&control<br class="" id="yui_3_16_0_1_1447793768320_5398"> calculation = 'scf'<br class="" id="yui_3_16_0_1_1447793768320_5400"> restart_mode='from_scratch'<br class="" id="yui_3_16_0_1_1447793768320_5402"> prefix='MgB2',<br class="" id="yui_3_16_0_1_1447793768320_5404">pseudo_dir = '/home/work/espresso-5.0/pseudo/',<br class="" id="yui_3_16_0_1_1447793768320_5406"> outdir='./'<br class="" id="yui_3_16_0_1_1447793768320_5408">/<br class="" id="yui_3_16_0_1_1447793768320_5410">&system<br class="" id="yui_3_16_0_1_1447793768320_5412"> ibrav=4,<br class="" id="yui_3_16_0_1_1447793768320_5414"> celldm(1)=11.66,<br class="" id="yui_3_16_0_1_1447793768320_5416"> celldm(3)=1.14,<br class="" id="yui_3_16_0_1_1447793768320_5418"> nat=30,<br class="" id="yui_3_16_0_1_1447793768320_5420"> ntyp=2,<br class="" id="yui_3_16_0_1_1447793768320_5422"> ecutwfc =35.0,<br class="" id="yui_3_16_0_1_1447793768320_5424"> ecutrho =350.0,<br class="" id="yui_3_16_0_1_1447793768320_5426"> occupations= 'smearing',<br class="" id="yui_3_16_0_1_1447793768320_5428"> degauss= 0.03,<br class="" id="yui_3_16_0_1_1447793768320_5430"> smearing= 'cold',<br class="" id="yui_3_16_0_1_1447793768320_5432"> /<br class="" id="yui_3_16_0_1_1447793768320_5434"> &electrons<br class="" id="yui_3_16_0_1_1447793768320_5436"> mixing_beta = 0.7<br class="" id="yui_3_16_0_1_1447793768320_5438"> conv_thr = 1.0d-12<br class="" id="yui_3_16_0_1_1447793768320_5440"> diagonalization = 'cg'<br class="" id="yui_3_16_0_1_1447793768320_5442">/<br class="" id="yui_3_16_0_1_1447793768320_5444"> ATOMIC_SPECIES<br class="" id="yui_3_16_0_1_1447793768320_5446"> Mg 24.3 Mg.pbe-n-rrkjus.UPF<br class="" id="yui_3_16_0_1_1447793768320_5448"> B 10.8 B.pbe-n-rrkjus.UPF<br class="" id="yui_3_16_0_1_1447793768320_5450">ATOMIC_POSITIONS {angstrom}<br class="" id="yui_3_16_0_1_1447793768320_5452">Mg 0.000000 0.000000 0.000000<br class="" id="yui_3_16_0_1_1447793768320_5454">Mg -0.000000 -0.000000 1.000000<br class="" id="yui_3_16_0_1_1447793768320_5456">Mg -0.000000 1.000000 0.000000<br class="" id="yui_3_16_0_1_1447793768320_5458">Mg -0.000000 1.000000 1.000000<br class="" id="yui_3_16_0_1_1447793768320_5460">Mg 1.000000 0.000000 0.000000<br class="" id="yui_3_16_0_1_1447793768320_5462">Mg 1.000000 -0.000000 1.000000<br class="" id="yui_3_16_0_1_1447793768320_5464">Mg 1.000000 1.000000 0.000000<br class="" id="yui_3_16_0_1_1447793768320_5466">Mg 1.000000 1.000000 1.000000<br class="" id="yui_3_16_0_1_1447793768320_5468">B -0.000000 0.577350 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5470">B 1.000000 0.577350 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5472">B 0.422650 0.422650 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5474">B 0.577350 0.000000 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5476">B 0.577350 1.000000 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5478">B -0.000000 0.422650 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5480">B 1.000000 0.422650 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5482">B 0.577350 0.577350 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5484">B 0.422650 0.000000 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5486">B 0.422650 1.000000 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5488">B 0.500000 0.288680 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5490">B 0.711320 0.211320 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5492">B 0.788680 0.500000 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5494">B 0.500000 0.711320 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5496">B 0.288680 0.788680 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5498">B 0.211320 0.500000 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5500">B 0.711320 0.500000 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5502">B 0.788680 0.288680 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5504">B 0.500000 0.211320 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5506">B 0.288680 0.500000 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5508">B 0.211320 0.711320 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5510">B 0.500000 0.788680 0.571000<br class="" id="yui_3_16_0_1_1447793768320_5512">K_POINTS {automatic}<br class="" id="yui_3_16_0_1_1447793768320_5514">18 18 9 0 0 0<br class="" id="yui_3_16_0_1_1447793768320_5516"><br class="" id="yui_3_16_0_1_1447793768320_5518"><br class="" id="yui_3_16_0_1_1447793768320_5520">With best regards,</div><div id="yui_3_16_0_1_1447793768320_5543">Adeniji Rasaki Idowu</div><div>rskadeniji@yahoo.com<br class="" id="yui_3_16_0_1_1447793768320_5524"><br class="" id="yui_3_16_0_1_1447793768320_5526"> </div><div id="yui_3_16_0_1_1447793729262_2215" class=""><div id="yui_3_16_0_1_1447793768320_5576" dir="ltr"><br></div> 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