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<body class='hmmessage'><div dir='ltr'>Dear All,<br><br>I am trying to use Quantum Espresso to calculate the
electrostatic potential energy for my system after the SCF calculation
done. I am not sure about the result content in system.pot file. I put my pp.in and part of my system.pot files below. Would anyone
kindly tell me what data I can use in system.pot file to get the
electrostatic potential energy along z axis? Many thanks in advance.<br><br>My pp.in file<br>&inputpp<br>prefix='5QLBi2Se3_mr'<br>outdir='/home/likewise-open/ICN/ksong/Documents/5QLBi2Se3_mrbackup1/tmp/'<br>filplot='5QLBi2Se3_mr1.pot'<br>plot_num=11<br>/<br><br>Part of My system.pot file<br> <br> 32 32 512 32 32 512 25 2<br> 0 7.75916043 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000<br> 1.0000000000000000 0.0000000000000000 0.0000000000000000 <br> -0.50000000001217737 0.86602540377819748 0.0000000000000000 <br> -6.6678505368968752E-006 3.8496863569861876E-006 16.691579978613341 <br> 225.6999392490 4.0000000000 37.0000000000 11<br> 1 Bi 5.00<br> 2 Se 6.00<br> 1 -0.000001131 0.000000653 2.830891964 1<br> 2 -0.000000603 0.000000348 1.510587988 2<br> 3 0.500002925 0.288673446 5.193084363 1<br> 4 0.500003452 0.288673141 3.874616460 2<br> 5 0.500002503 0.288673689 6.250495955 2<br> 6 -0.000001703 0.000000983 4.262695695 1<br> 7 -0.000002229 0.000001287 5.580662850 2<br> 8 -0.000007652 0.577354687 6.638575189 1<br> 9 -0.000005759 0.577353594 1.899001054 1<br> 10 -0.000006286 0.577353898 3.218971199 2<br> 11 0.500004055 0.288672793 2.365530715 2<br> 12 -0.000006889 0.577354246 4.727890029 2<br> 13 -0.000003973 0.000002294 9.946178678 1<br> 14 -0.000003447 0.000001990 8.628211523 2<br> 15 0.500000083 0.288675087 12.309706403 1<br> 16 0.500000610 0.288674782 10.989736258 2<br> 17 0.500001976 0.288673994 7.570299184 1<br> 18 -0.000004545 0.000002624 11.377982408 1<br> 19 -0.000005073 0.000002929 12.698119469 2<br> 20 -0.000008179 0.577354991 7.958378418 2<br> 21 -0.000008602 0.577355235 9.015956925 1<br> 22 -0.000009128 0.577355539 10.334090996 2<br> 23 -0.000002838 0.000001639 7.104437186 2<br> 24 0.500001213 0.288674435 9.480984344 2<br> 25 -0.000009731 0.577355887 11.843343658 2<br> 5.772298294E-01 5.773071795E-01 5.772545392E-01 5.773188601E-01 5.773067513E-01<br> 5.771967928E-01 5.774445006E-01 5.773231264E-01 5.774004831E-01 5.775318461E-01<br> 5.775734291E-01 5.774892435E-01 5.771917131E-01 5.771040644E-01 5.772759125E-01<br> 5.774782464E-01 5.773745405E-01 5.774782946E-01 5.772758591E-01 5.771041135E-01<br> 5.771917384E-01 5.774892353E-01 5.775733835E-01 5.775318541E-01 5.774005710E-01<br> 5.773231206E-01 5.774444094E-01 5.771967890E-01 5.773067493E-01 5.773188938E-01<br> 5.772544836E-01 5.773072330E-01 5.773072330E-01 5.773072332E-01 5.773751124E-01<br> 5.771342497E-01 5.772184821E-01 5.772746559E-01 5.775071669E-01 5.774817575E-01<br> 5.770753598E-01 5.772579022E-01 5.773176257E-01 5.773036116E-01 5.772402434E-01<br> 5.771482048E-01 5.773498542E-01 5.775592774E-01 5.771371869E-01 5.771372919E-01<br><br>Kind regards,<br><br>Kieran Song </div></body>
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