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WIEN2004WIEN2k WorkshopJuly 12-15, 2004 The Pennsylvania State University Organized by the Materials Simulation Center A Facility of the Materials Research Institute |
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Workshop Program
Download program in PDF format
Day I: Monday, July 12 |
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8:00-8:45 |
Registration. |
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8:45-9:00 |
J. Sofo (Penn State): Welcome. |
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9:00-10:00 |
K.Schwarz (TU Wien): Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method. [html (IE6), pdf] |
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10:00-10:30 |
Coffee break |
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10:30-12:00 |
P.Blaha + J.Luitz (TU Wien): An overview of the new WIEN2k package. [html (IE6), pdf] |
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12:00-13:00 |
Lunch |
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13:00-15:30 |
Exercise I: Getting started, struct file, init, scf, charge density, DOS, bands. [html (IE6), pdf] |
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15:30-16:00 |
Coffee break |
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16:00-16:30 |
P. Blaha (TU Wien): Structure optimization, volume, atomic positions (forces), minimization. |
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16:30-17:30 |
Exercise II: Volume optimization, force minimization, supercells. |
Day II: Tuesday, July 13 |
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9:00-9:30 |
P. Blaha (TU Wien): Magnetism (FM, FSM, AFM). |
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9:30-10:00 |
J. Luitz (Vienna) + C. Hébert: Core-level spectra (XSPEC, ELNES). [zip (jpgs), pdf] |
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10:00-10:30 |
Coffee break |
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10:30-12:00 |
Exercise III: Spectra (xspec and elnes). |
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12:00-13:00 |
Lunch |
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13:00-14:00 |
G. K. H. Madsen (U. Aarhus): Relativistic effects, LDA+U. [pdf (LDAU), pdf (SO)] |
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14:00-15:30 |
Exercise IV: Structure optimization, magnetism. |
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15:30-16:00 |
Coffee break |
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16:00-17:30 |
Lab I: Work on personal or suggested project. |
Day III: Wednesday, July 14 |
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9:00-10:00 |
C. Ambrosch-Draxl (U. Graz): Optical Properties of solids with the WIEN2k package. [ppt, pdf] |
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10:00-10:30 |
Coffee break |
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10:30-11:00 |
Bernd Olejnik (TU Wien): Non-linear Optics, Second Harmonic Generation. [pdf] |
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11:00-12:00 |
Exercise V: Optic. |
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12:00-13:00 |
Lunch |
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13:00-14:00 |
C. Ambrosch-Draxl (U. Graz): Augmented Planewave Methods. [ppt, pdf] |
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14:00-15:30 |
Exercise VI: Magnetism, Spin-orbit, LDA+U. |
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15:30-16:00 |
Coffee break |
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16:00-17:30 |
Lab II: Work on personal or suggested project. |
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begin 19:00 |
Conference Dinner: Days Inn Penn State |
Day IV: Thursday, July 15 |
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9:00-10:00 |
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10:00-10:30 |
Coffee break |
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10:30-11:15 |
P. Blaha (TU Wien): Installation of WIEN2k, parallelization, Grid computing. |
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11:15-12:00 |
Timo Thonhauser: Pressure Tuning of Thermoelectric Materials using WIEN2k. [pdf] |
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12:00-13:00 |
Lunch |
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13:00-14:00 |
Lab III: Work on personal or suggested project. |
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14:00-15:00 |
Posters + Coffee: Discussion on the posters presented. |
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15:00-16:00 |
Round table: General discussion on WIEN2k. |