[Pw_forum] simple questions

[Robert Hembree]

I shall try to answer this, but may get some details incorrect. 

 

1)      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. 

2)      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.

3)      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. 

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Caroline
Sent: Friday, May 09, 2014 11:25 AM
To: pw_forum at pwscf.org
Subject: [Pw_forum] simple questions

 

Dear all,

I am novice to QE and would like to ask a few simple questions:

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.

2) What is meant by pw (plane wave) scf?

3) How can I see the contents of the pseudo potential file? 

 

 Please help me with this,

Thanks alot

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