<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>