| 修訂. | 時間 | 作者 | 訊息 |
|---|---|---|---|
| ab7f90a | 2018-12-29 17:54:24 |  mitsuaki1987 |
master Report samle |
| 222a7b3 | 2018-12-27 18:31:48 | mitsuaki1987 |
Add script to generate QE input from cif file |
| 20a8026 | 2018-12-21 11:21:22 | Mitsuaki Kawamura |
Script to find optimized lattice constant |
| fd593c6 | 2018-12-20 15:41:55 | Mitsuaki Kawamura |
Add description for PS and source browser |
| 4b085a4 | 2018-12-20 15:00:33 | mitsuaki1987 |
MIT/X Consortium License |
| 969c826 | 2018-12-20 14:53:12 | mitsuaki1987 |
Computing total energy |
| 5a49c68 | 2018-12-14 11:40:52 | mitsuaki1987 |
k point for Si does not need to be dense because it is se... |
| b5c6517 | 2018-12-13 12:14:23 | mitsuaki1987 |
Broyden's method is unified to the description of slide F... |
| a3f3a54 | 2018-12-10 17:22:48 | Mitsuaki Kawamura |
Bag Fix in multi species case. |
| bde8012 | 2018-12-07 18:43:57 | Mitsuaki Kawamura |
Bag fix: LOBPCG eval exceeded the array size in diag_ovlp... |
| 名稱 | 修訂. | 時間 | 作者 | 訊息 |
|---|---|---|---|---|
| master | ab7f90a | 2018-12-29 17:54:24 | mitsuaki1987 |
PW-DFT Sample DFT code for the lecture "Numerical Algebra for Materials Science" based on the plane wave and pseudopotential. Bulk-derived local pseudopotentials (BLPSs) https://carter.princeton.edu/research/local-pseudopotentials/ https://github.com/PrincetonUniversity/BLPSLibrary by Carter group are employed. # Contents * src/ : Source code directory * sample/ : Sample input file * doc/ : Input for Doxygen # Compile For GCC in Linux $ cp make.inc.in make.in $ make For GCC in macos $ cp make.inc.mac make.in $ make # Source browser http://mitsuaki1987.github.io/pwdft/index.html
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