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"Times New Roman","serif";mso-ascii-theme-font:major-bidi;mso-hansi-theme-font:
major-bidi;mso-bidi-theme-font:major-bidi">Dear Dr.Blaha and wien2k users</span></div>
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normal;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><span style="font-size:12.0pt;font-family:"Times New Roman","serif";mso-ascii-theme-font:
major-bidi;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
mso-bidi-theme-font:major-bidi"><br></span></div><div class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal; color: rgb(0, 0, 0); font-size: 16px; font-family: "Times New Roman","serif"; background-color: transparent; font-style: normal;"><span style="font-size:12.0pt;font-family:"Times New Roman","serif";mso-ascii-theme-font:
major-bidi;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
mso-bidi-theme-font:major-bidi">I was trying to do a supercell calculation (</span><span style="font-size:12.0pt;font-family:"Times New Roman","serif";mso-ascii-theme-font:
major-bidi;mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:major-bidi">hydrogenated
graphene</span><span style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ascii-theme-font:major-bidi;mso-fareast-font-family:"Times New Roman";
mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:major-bidi"> with 64 atoms)
within </span><span style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ascii-theme-font:major-bidi;mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:
major-bidi">4</span><span style="font-size:12.0pt;font-family:"Times New Roman","serif";
mso-ascii-theme-font:major-bidi;mso-fareast-font-family:"Times New Roman";
mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:major-bidi">. </span></div>
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normal;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"><span style="font-size:12.0pt;font-family:"Times New Roman","serif";mso-ascii-theme-font:
major-bidi;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
mso-bidi-theme-font:major-bidi"></span><span style="font-size:12.0pt;line-height:115%;font-family:
"Times New Roman","serif";mso-ascii-theme-font:major-bidi;mso-hansi-theme-font:
major-bidi;mso-bidi-theme-font:major-bidi">When I run scf, this message
appears:</span>
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"Times New Roman","serif";mso-ascii-theme-font:major-bidi;mso-fareast-font-family:
"Times New Roman";mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:major-bidi">Lapw0
end</span></div>
<div class="MsoNormal"><span style="font-size:12.0pt;line-height:115%;font-family:
"Times New Roman","serif";mso-ascii-theme-font:major-bidi;mso-fareast-font-family:
"Times New Roman";mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:major-bidi">severe
(41): insufficient virtual memory</span><span style="font-size:12.0pt;
line-height:115%;font-family:"Times New Roman","serif";mso-ascii-theme-font:
major-bidi;mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:major-bidi"> </span></div>
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mso-ascii-theme-font:major-bidi;mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:
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<div class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ascii-theme-font:major-bidi;mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:
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<div class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ascii-theme-font:major-bidi;mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:
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<div class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt;line-height:
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major-bidi;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
mso-bidi-theme-font:major-bidi">(To be sure, I have searched all the previous
emails on this topic, but failed to solve my problem.)</span></div>
<div class="MsoNormal" style="margin-bottom:0in;margin-bottom:.0001pt"><span style="font-size:12.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ascii-theme-font:major-bidi;mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:
major-bidi"> </span></div>
<div class="MsoNormal"><span style="font-size:12.0pt;line-height:115%;font-family:
"Times New Roman","serif";mso-ascii-theme-font:major-bidi;mso-hansi-theme-font:
major-bidi;mso-bidi-theme-font:major-bidi">I know that RKMAX should be small
and NMATMAX large (I increase NMATMAX from 10000 to 20000 and NUME to 1500). The
scf runs without error massage when I decrease RKMAX to 2, but </span><span style="font-size:14.0pt;line-height:115%;font-family:"Times New Roman","serif";
mso-ascii-theme-font:major-bidi;mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:
major-bidi">the total energy NOT converge </span><span style="font-size:12.0pt;
line-height:115%;font-family:"Times New Roman","serif";mso-ascii-theme-font:
major-bidi;mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:major-bidi">(when
I set RMT of H atoms to 0.6, the error remains).</span></div>
<div class="MsoNormal"><span style="font-size:12.0pt;line-height:115%;font-family:
"Times New Roman","serif";mso-ascii-theme-font:major-bidi;mso-hansi-theme-font:
major-bidi;mso-bidi-theme-font:major-bidi">Please help me.</span></div>
<div class="MsoNormal"><span style="font-size:12.0pt;line-height:115%;font-family:
"Times New Roman","serif";mso-ascii-theme-font:major-bidi;mso-hansi-theme-font:
major-bidi;mso-bidi-theme-font:major-bidi">Thanks a lot</span></div>
<div class="MsoNormal"><span style="font-size:12.0pt;line-height:115%;font-family:
"Times New Roman","serif";mso-ascii-theme-font:major-bidi;mso-hansi-theme-font:
major-bidi;mso-bidi-theme-font:major-bidi">Hajar Nejati</span><span style="font-family:"Times New Roman","serif";mso-ascii-theme-font:major-bidi;
mso-hansi-theme-font:major-bidi;mso-bidi-theme-font:major-bidi"></span></div>
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