<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>Dear Giovanni,</div><div id="yui_3_16_0_1_1447882904824_2953">I appreciated your corrections you made for me on what i send.</div><div id="yui_3_16_0_1_1447882904824_2954">Sir, i have used visualization software with xcrysden at 2x2x2 but i changed the pseudopotential of Mg but it gave me error as shown below</div><div id="yui_3_16_0_1_1447882904824_2955" dir="ltr"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="" id="yui_3_16_0_1_1447882904824_2945"> task # 0<br class="" id="yui_3_16_0_1_1447882904824_2947"> from check_atoms : error # 1<br class="" id="yui_3_16_0_1_1447882904824_2949"> atoms # 1 and # 4 overlap!</div><div id="yui_3_16_0_1_1447882904824_2956" dir="ltr">Sir i need further assistance for it with my new scf and xsf file attach</div><div id="yui_3_16_0_1_1447882904824_3081" dir="ltr">&control<br class="" id="yui_3_16_0_1_1447882904824_3086"> calculation = 'scf'<br class="" id="yui_3_16_0_1_1447882904824_3088"> restart_mode='from_scratch'<br class="" id="yui_3_16_0_1_1447882904824_3090"> prefix='MgB2',<br class="" id="yui_3_16_0_1_1447882904824_3092">pseudo_dir = '/home/adeniji/espresso-5.0/pseudo/', <br class="" id="yui_3_16_0_1_1447882904824_3094"> outdir='./'<br class="" id="yui_3_16_0_1_1447882904824_3096">/<br class="" id="yui_3_16_0_1_1447882904824_3098">&system<br class="" id="yui_3_16_0_1_1447882904824_3100"> ibrav=4,<br class="" id="yui_3_16_0_1_1447882904824_3102"> celldm(1)=5.845,<br class="" id="yui_3_16_0_1_1447882904824_3104"> celldm(3)=1.155,<br class="" id="yui_3_16_0_1_1447882904824_3106"> nat=43,<br class="" id="yui_3_16_0_1_1447882904824_3108"> ntyp=2, <br class="" id="yui_3_16_0_1_1447882904824_3110"> ecutwfc =45.0,<br class="" id="yui_3_16_0_1_1447882904824_3112"> ecutrho = 450.0,<br class="" id="yui_3_16_0_1_1447882904824_3114"> occupations= 'smearing',<br class="" id="yui_3_16_0_1_1447882904824_3116"> degauss= 0.03,<br class="" id="yui_3_16_0_1_1447882904824_3118"> smearing= 'cold',<br class="" id="yui_3_16_0_1_1447882904824_3120"> /<br class="" id="yui_3_16_0_1_1447882904824_3122"> &electrons<br class="" id="yui_3_16_0_1_1447882904824_3124"> mixing_beta = 0.7<br class="" id="yui_3_16_0_1_1447882904824_3126"> conv_thr = 1.0d-12<br class="" id="yui_3_16_0_1_1447882904824_3128">/<br class="" id="yui_3_16_0_1_1447882904824_3130"> ATOMIC_SPECIES<br class="" id="yui_3_16_0_1_1447882904824_3132"> Mg 24.31 Mg.pbe-sp-rrkjus.UPF<br class="" id="yui_3_16_0_1_1447882904824_3134"> B 10.81 B.pbe-n-rrkjus.UPF<br class="" id="yui_3_16_0_1_1447882904824_3136">ATOMIC_POSITIONS {ANGSTROM}<br class="" id="yui_3_16_0_1_1447882904824_3138"> Mg 0.0000000000 0.0000000000 0.0000000000<br class="" id="yui_3_16_0_1_1447882904824_3140"> B -0.0000000000 1.7857663930 1.7661255920<br class="" id="yui_3_16_0_1_1447882904824_3142"> B 1.5465197830 0.8928986620 1.7661255920<br class="" id="yui_3_16_0_1_1447882904824_3144"> Mg 0.0000000000 0.0000000000 3.5724606980<br class="" id="yui_3_16_0_1_1447882904824_3146"> B -0.0000000000 1.7857663930 5.3385862900<br class="" id="yui_3_16_0_1_1447882904824_3148"> B 1.5465197830 0.8928986620 5.3385862900<br class="" id="yui_3_16_0_1_1447882904824_3150"> Mg 0.0000000000 0.0000000000 7.1449213960<br class="" id="yui_3_16_0_1_1447882904824_3152"> Mg -1.5465197830 2.6786508380 0.0000000000<br class="" id="yui_3_16_0_1_1447882904824_3154"> B -1.5465197830 4.4644172310 1.7661255920<br class="" id="yui_3_16_0_1_1447882904824_3156"> B -0.0000000000 3.5715495000 1.7661255920<br class="" id="yui_3_16_0_1_1447882904824_3158"> Mg -1.5465197830 2.6786508380 3.5724606980<br class="" id="yui_3_16_0_1_1447882904824_3160"> B -1.5465197830 4.4644172310 5.3385862900<br class="" id="yui_3_16_0_1_1447882904824_3162"> B -0.0000000000 3.5715495000 5.3385862900<br class="" id="yui_3_16_0_1_1447882904824_3164"> Mg -1.5465197830 2.6786508380 7.1449213960<br class="" id="yui_3_16_0_1_1447882904824_3166"> Mg -3.0930395660 5.3573016760 0.0000000000<br class="" id="yui_3_16_0_1_1447882904824_3168"> Mg -3.0930395660 5.3573016760 3.5724606980<br class="" id="yui_3_16_0_1_1447882904824_3170"> Mg -3.0930395660 5.3573016760 7.1449213960<br class="" id="yui_3_16_0_1_1447882904824_3172"> Mg 3.0930395650 0.0000000000 0.0000000000<br class="" id="yui_3_16_0_1_1447882904824_3174"> B 3.0930395650 1.7857663930 1.7661255920<br class="" id="yui_3_16_0_1_1447882904824_3176"> B 4.6395593480 0.8928986620 1.7661255920<br class="" id="yui_3_16_0_1_1447882904824_3178"> Mg 3.0930395650 0.0000000000 3.5724606980<br class="" id="yui_3_16_0_1_1447882904824_3180"> B 3.0930395650 1.7857663930 5.3385862900<br class="" id="yui_3_16_0_1_1447882904824_3182"> B 4.6395593480 0.8928986620 5.3385862900<br class="" id="yui_3_16_0_1_1447882904824_3184"> Mg 3.0930395650 0.0000000000 7.1449213960<br class="" id="yui_3_16_0_1_1447882904824_3186"> Mg 1.5465197820 2.6786508380 0.0000000000<br class="" id="yui_3_16_0_1_1447882904824_3188"> B 1.5465197820 4.4644172310 1.7661255920<br class="" id="yui_3_16_0_1_1447882904824_3190"> B 3.0930395650 3.5715495000 1.7661255920<br class="" id="yui_3_16_0_1_1447882904824_3192"> Mg 1.5465197820 2.6786508380 3.5724606980<br class="" id="yui_3_16_0_1_1447882904824_3194"> B 1.5465197820 4.4644172310 5.3385862900<br class="" id="yui_3_16_0_1_1447882904824_3196"> B 3.0930395650 3.5715495000 5.3385862900<br class="" id="yui_3_16_0_1_1447882904824_3198"> Mg 1.5465197820 2.6786508380 7.1449213960<br class="" id="yui_3_16_0_1_1447882904824_3200"> Mg -0.0000000010 5.3573016760 0.0000000000<br class="" id="yui_3_16_0_1_1447882904824_3202"> Mg -0.0000000010 5.3573016760 3.5724606980<br class="" id="yui_3_16_0_1_1447882904824_3204"> Mg -0.0000000010 5.3573016760 7.1449213960<br class="" id="yui_3_16_0_1_1447882904824_3206"> Mg 6.1860791300 0.0000000000 0.0000000000<br class="" id="yui_3_16_0_1_1447882904824_3208"> Mg 6.1860791300 0.0000000000 3.5724606980<br class="" id="yui_3_16_0_1_1447882904824_3210"> Mg 6.1860791300 0.0000000000 7.1449213960<br class="" id="yui_3_16_0_1_1447882904824_3212"> Mg 4.6395593470 2.6786508380 0.0000000000<br class="" id="yui_3_16_0_1_1447882904824_3214"> Mg 4.6395593470 2.6786508380 3.5724606980<br class="" id="yui_3_16_0_1_1447882904824_3216"> Mg 4.6395593470 2.6786508380 7.1449213960<br class="" id="yui_3_16_0_1_1447882904824_3218"> Mg 3.0930395640 5.3573016760 0.0000000000<br class="" id="yui_3_16_0_1_1447882904824_3220"> Mg 3.0930395640 5.3573016760 3.5724606980<br class="" id="yui_3_16_0_1_1447882904824_3222"> Mg 3.0930395640 5.3573016760 7.1449213960<br class="" id="yui_3_16_0_1_1447882904824_3224">K_POINTS {automatic}<br class="" id="yui_3_16_0_1_1447882904824_3226">12 12 6 0 0 0<br class="" id="yui_3_16_0_1_1447882904824_3228">Thanks your assistance</div><div id="yui_3_16_0_1_1447882904824_3246" dir="ltr">ADENIJI RASAKI IDOWU<br></div></div></body></html>