<DIV>Dear pwscf users,</DIV>
<DIV>I want to calculate work function, I have got the fermi level, so I must get the vacuum level.</DIV>
<DIV> <SPAN lang="EN-US" style="FONT-SIZE: 12pt; COLOR: red; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><STRONG>work = (vacuum level) - (fermi level)</STRONG></SPAN></DIV>
<DIV><SPAN lang="EN-US" style="FONT-SIZE: 12pt; COLOR: red; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%; mso-pagination: widow-orphan; 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 lang="EN-US" style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%; mso-font-kerning: 0pt"><FONT color="#000000">My input file displayed as follows:</FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%; mso-pagination: widow-orphan; 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 lang="EN-US" style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%; mso-font-kerning: 0pt"><FONT color="#000000">(1)scf calculation:</FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%; mso-pagination: widow-orphan; 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 lang="EN-US" style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%; mso-font-kerning: 0pt"><FONT color="#000000"><o:p><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">&control<BR> calculation='scf'<BR> restart_mode='from_scratch',<BR> prefix='Al',<BR> pseudo_dir = './',<BR> outdir='./'<BR> /<BR> &system<BR> ibrav= 0, nat=11, ntyp= 1,<BR> ecutwfc =16, <BR> occupations='smearing', smearing='methfessel-paxton', degauss=0.01<BR> /<BR> &electrons<BR> conv_thr = 1.0d-8<BR> mixing_beta = 0.7<BR> /<BR>CELL_PARAMETERS cubic<BR>5.41176 0 0<BR>0 5.41176 0<BR>0 0 60.9909 <BR>ATOMIC_SPECIES<BR>Al 13.867 Al.vbc.UPF <BR>ATOMIC_POSITIONS {angstrom}<BR>Al 0 0 0<BR>Al 1.43189 1.43189 2.025<BR>Al 0 0 4.05<BR>Al 1.43189 1.43189 6.075<BR>Al 0 0 8.1<BR>Al 1.43189 1.43189 10.125<BR>Al 0 0 12.15<BR>Al 1.43189 1.43189 14.175<BR>Al 0 0 16.2<BR>Al 1.43189 143189 18.225<BR>Al 0 0 20.25<BR>K_POINTS {automatic}<BR> 8 8 1 0 0 0<BR style="mso-special-character: line-break"></SPAN></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%; mso-pagination: widow-orphan; 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 lang="EN-US" style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%; mso-font-kerning: 0pt"><FONT color="#000000"><o:p><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">(2)Electrostatic potential calculation:</SPAN></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%; mso-pagination: widow-orphan; 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 lang="EN-US" style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%; mso-font-kerning: 0pt"><FONT color="#000000"><o:p><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"> &inputpp<BR> prefix = 'Al'<BR> outdir = './'<BR> filplot = 'Al.pot'<BR> plot_num= 11<BR> /<BR style="mso-special-character: line-break"></SPAN></SPAN></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%; mso-pagination: widow-orphan; 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 lang="EN-US" style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%; mso-font-kerning: 0pt"><FONT color="#000000"><o:p><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">(3)<SPAN lang="EN-US" style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">macroscopic averages calculation: average.x.</SPAN></SPAN></SPAN></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%; mso-pagination: widow-orphan; 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 lang="EN-US" style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%; mso-font-kerning: 0pt"><FONT color="#000000"><o:p><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">1<BR>Al.pot<BR>1.D0<BR>5000<BR>3<BR>2.95<BR style="mso-special-character: line-break"></SPAN></SPAN></SPAN></SPAN></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%; mso-pagination: widow-orphan; 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 lang="EN-US" style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%; mso-font-kerning: 0pt"><FONT color="#000000"><o:p><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">Finally, I get a output file, <SPAN lang="EN-US" style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">column 1: coordinate u, <B style="mso-bidi-font-weight: normal"><SPAN style="COLOR: red">defined over a mesh of npt=5000 point</SPAN></B>s along the direction idir=3, <SPAN lang="EN-US" style="FONT-SIZE: 12pt; FONT-FAMILY: 'Times New Roman'; mso-fareast-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">column 2: <B style="mso-bidi-font-weight: normal"><SPAN style="COLOR: red">averaged quantity</SPAN></B> V, </SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%; mso-pagination: widow-orphan; 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 lang="EN-US" style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%; mso-font-kerning: 0pt">column 3: <B style="mso-bidi-font-weight: normal"><SPAN style="COLOR: red">macroscopically averaged quantity V</SPAN></B>, I should how to get the vacuum level? any suggestion will be appreciated.</SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%; mso-pagination: widow-orphan; 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 lang="EN-US" style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%; mso-font-kerning: 0pt"></SPAN> </P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%; mso-pagination: widow-orphan; 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 lang="EN-US" style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%; mso-font-kerning: 0pt">Thank you</SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; LINE-HEIGHT: 150%; mso-pagination: widow-orphan; 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 lang="EN-US" style="FONT-SIZE: 12pt; LINE-HEIGHT: 150%; mso-font-kerning: 0pt">Lihui Ou</SPAN></P></SPAN></DIV>
<DIV><BR>--<BR>
<DIV>
<DIV><FONT face="Arial" size="3">======================================</FONT></DIV>
<DIV><FONT face="Arial" size="3">Lihui Ou</FONT></DIV>
<DIV><FONT face="Arial" size="3">PH.D Candidate in Electrochemistry </FONT></DIV>
<DIV><FONT face="Arial" size="3">College of Chemistry and Molecular Science </FONT></DIV>
<DIV><FONT face="Arial" size="3">Wuhan University,<EM>430072</EM>,Hubei Province,China </FONT></DIV>
<DIV><EM><FONT face="Arial" size="3">E-mail:</FONT><A href="mailto:oulihui666@126.com" target="_blank"><FONT face="Arial" size="3">oulihui666@126.com</FONT></A></EM></DIV>
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