> Now that I've laid out the basic prerequisite knowledge I currently have, my > I assume that we deal with the same kind of all-electron vs pseudo distinction > formalisms and approach are generalizable to other pseudopotential methods, so > energies (see here for more information > make a distinction between pseudoenergies and the more physical all-electron > we have to map between all-electron and pseudo expectation values, so that we > Furthermore, from a DFT approach that uses PAW pseudopotentials, I know that > energy error from taking the KS ansatz) exchange, correlation, and a bit of kinetic > -External energy (the classical Coulomb interaction between the electron > -Ewald energy (the classical Coulomb interaction between nuclei) > -Hartree energy (the classical Coulomb interaction between electrons) > -Kinetic energy (itinerancy of electrons in their KS orbitals) > Now from my understanding of KS density functional theory, the total energy is > When using the pw2casino flag, the contributions given to us are: > Anyways, my questions mainly have to deal with the physical interpretations of > implemented in the pw2casino.f90 and pw2casino_write.f90 codes I found on > forum discussions, and I was also unable to figure out what was being > attempted to find some answers online, but was unable to find documentation or > further questions related to the output from the -pw2casino SCF option. > I've succeeded when using ultrasoft pseudopotentials, but I now have some > total energy in terms of its physical contributions, such as its kinetic > Some time ago, I was attempting to use the -pw2casino flag to deconstruct the Katharina Doblhoff-Dier, Leiden University View of the equations, you could, for example, have a look at the PhD thesis of There are lots of good introductions around, but for a quick Then still needed for the other channels, this is the "non-local" part of the The long range part, (or the total potential of one of the channels) is definedĪs "local" and applies to all l,m-quantum numbers/orbitals. Usually, part of the potential, containing Picture, this means that a different potentials applies for electrons havingĭifferent l,m-quantum numbers (semi-local form) or different n-l-m orbitals "valence states", but yes, the energies should refer to the energies resultingįrom the explicitly treated electrons and the pseudo-cores in your system.Īd 3.: Modern pseudo-potentials are non-local in nature. Without having looked into the code, from what I recall:Īd 1 and 2: I would be careful in calling the explicitly treated electrons Subject: Re: users Digest, Vol 140, Issue 8Ĭontent-Type: text/plain charset="utf-8" Re: extracting wavefunctions ( dv009200 at )įrom: "Mw. Re: turbo_lanczos error (Paolo Giannozzi)Ħ. Re: turbo_lanczos error (Michal Krompiec)Ĥ. Re: General questions on pw.x's SCF output using pw2casinoģ. When replying, please edit your Subject line so it is more specific You can reach the person managing the list at Or, via email, send a message with subject or body 'help' to To subscribe or unsubscribe via the World Wide Web, visit It's just one thing teaching understanding the theory and problem-solving approach, and another thing to make this connection to the program outputs so that you can use your results meaningfully and confidently.Īnyways, this helped shed a lot of light on what the physical meaning behind each energy contribution is, and helped me understand some other things as well.įrom: users on behalf of users-request at Thank you for the equations/insight! All my questions are answered now haha. Previous message: General questions on pw.x's SCF output using pw2casino flag.General questions on pw.x's SCF output using pw2casino flag Wai-Ga Ho wdh17 at my.fsu.edu pol.General questions on pw.x's SCF output using pw2casino flag 05/1992: acquisition of a PhD in Eeconomic Ssciences (Dr.1989-1992: work as scientific employee for the Iinstitute of Ffinance and Iinvestment at the University of Oldenburg (Prof. Runge) of the Fachhochschule Münster (University of Applied Sciences) Parallel work to the scientific work at the university (WWU) from 1988-1989: lectureship in the subject of mathematics at the Ffaculty of Civil Engineering (Prof.1987-1989: work as scientific employee at the Institute for Nnumeric and Iinstrumental Mmathematics at the University of Münster in the DFG research project ‘Pranumfrei’.07/1987: Diploma in Mathematics (Westfälische Wilhelms-University of Münster) with the minor business management and the elective computer sciences. Academic education: Diploma in Mathematics, Dr.
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