2/25/2015PHY 752 Spring 2015 -- Lecture 181 PHY 752 Solid State Physics 11-11:50 AM MWF Olin 107 Plan for Lecture 18: Reading: Chapter 10 in MPM Ingredients.

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Presentation transcript:

2/25/2015PHY 752 Spring Lecture 181 PHY 752 Solid State Physics 11-11:50 AM MWF Olin 107 Plan for Lecture 18: Reading: Chapter 10 in MPM Ingredients of electronic structure calculations 1.Construction of and testing of pseudopotentials

2/25/2015PHY 752 Spring Lecture 182

2/25/2015PHY 752 Spring Lecture 183

2/25/2015PHY 752 Spring Lecture 184

2/25/2015PHY 752 Spring Lecture 185 Construction of pseudopotential with PAW formalism pseudo wavefunction atom centered basis functions projector function

2/25/2015PHY 752 Spring Lecture 186

2/25/2015PHY 752 Spring Lecture 187 r (Bohr) rV(r) (Bohr * Ry Example for C

2/25/2015PHY 752 Spring Lecture 188 Construction of atom centered basis and projector functions: rcrc r

2/25/2015PHY 752 Spring Lecture 189 Construction of atom centered basis and projector functions – continued (scheme developed by David Vanderbilt for ultra- soft pseudopotentials; for each l channel at at time):

2/25/2015PHY 752 Spring Lecture 1810 Example for C r

2/25/2015PHY 752 Spring Lecture 1811 Example for C -- continued

2/25/2015PHY 752 Spring Lecture 1812 Example for C -- continued log derivatives for l=0 E

2/25/2015PHY 752 Spring Lecture 1813 Example for C -- continued log derivatives for l=1 E

2/25/2015PHY 752 Spring Lecture 1814 Example for C -- continued log derivatives for l=2 E

2/25/2015PHY 752 Spring Lecture 1815 Instructions for running atompaw pgm Log into cluster cd /wfurc1/classes/phy752/login mkdir [directory name] cd [directory name] cp /wfurc1/classes/phys752/natalie/Examples/Atompaw-C/C.in [atom].in gedit [atom].in ~natalie/EL6/Coursematerials/s15phy752/pgms/runatompaw &out& Output: wfn1, wfn2, ….. for each basis and projector function logderiv.0, logderiv.1, logderiv.2 … for each l channel [atom] lists energies and basis functions input files for QE, abinit, etc.

2/25/2015PHY 752 Spring Lecture 1816 input file for atompaw same as in graphatom set core (c) and valence (v) maximum l for projectors r c values (bohr units) add basis states options for local potential matching radius for pseudo basis functions inputs for electronic structure codes