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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>I shall try to answer this, but may get some details incorrect. <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><span style='mso-list:Ignore'>1)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>SCF and NonSCF calculations differ in that the scf calculation is kind of like a base line calculation. You use it to get wavefunctons and charge density for different bands. You usually do this with a somewhat sparse Kpoint grid because scf calculations tend to be expensive. The non-scf calculation then takes that result and uses it to extrapolate if you will a new set of wavefunctions on a denser k-point grid. I may have a detail to two incorrect here but that is my understanding of it. <o:p></o:p></span></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><span style='mso-list:Ignore'>2)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Plane wave scf refers to the type of mathematical function used to solve the wave function. For example one can use guassians to represent wave functions. It is simply a sum of coefficients multiplied by a complex exponential in the same way one would do the fully complex representation of a fourier transform. For periodic systems it happens to simplify the math for determining the wave function a great deal.<o:p></o:p></span></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><span style='mso-list:Ignore'>3)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>You can just read it in a text editor, though it is unlikely to tell you much other than the input parameters used to generate the data set. <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <b>On Behalf Of </b>Caroline<br><b>Sent:</b> Friday, May 09, 2014 11:25 AM<br><b>To:</b> pw_forum@pwscf.org<br><b>Subject:</b> [Pw_forum] simple questions<o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p><div><div><div><div><div><div><p class=MsoNormal style='margin-bottom:12.0pt'>Dear all,<o:p></o:p></p></div><p class=MsoNormal style='margin-bottom:12.0pt'>I am novice to QE and would like to ask a few simple questions:<o:p></o:p></p></div><p class=MsoNormal style='margin-bottom:12.0pt'>1) What is main difference between scf and nscf calculations? I have read the literature on self-consistent solution but it appeats a vague definition to me.<o:p></o:p></p></div><p class=MsoNormal style='margin-bottom:12.0pt'>2) What is meant by pw (plane wave) scf?<o:p></o:p></p></div><p class=MsoNormal>3) How can I see the contents of the pseudo potential file? <o:p></o:p></p></div><div><div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal> Please help me with this,<o:p></o:p></p></div><div><p class=MsoNormal>Thanks alot<o:p></o:p></p></div></div></div></div></div></body></html>