Uploads by Qli
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This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 11:22, 16 May 2018 | Jmolrun.jpg (file) | Error creating thumbnail: Unable to save thumbnail to destination |
144 KB | Steps to visualize the vibrations with Jmol. | 1 |
| 11:19, 16 May 2018 | Jmol1.png (file) | Error creating thumbnail: Unable to save thumbnail to destination |
79 KB | The interface to download Jmol package. | 1 |
| 10:39, 27 April 2018 | Xps.png (file) | Error creating thumbnail: Unable to save thumbnail to destination |
84 KB | An example to use the xps.py script to get the POSCAR | 1 |
| 10:28, 26 April 2018 | Workplot nathan.tgz (file) |  |
708 bytes | A workfunction visualization python script from Nathan. | 1 |
| 10:19, 26 April 2018 | Workplot.tgz (file) | |
426 bytes | A handy Python script to view the workfunction plots. | 3 |
| 11:35, 12 March 2018 | Dire2cart.tgz (file) | |
1 KB | A python script to convert direct coordinates to Cartesian | 2 |
| 16:16, 11 March 2018 | Example hse band.tgz (file) | |
412 KB | Si PBE and HSE-Band calculations and the results from python script. | 1 |
| 15:31, 11 March 2018 | Entropy.tar.tgz (file) | |
1 KB | A python script to calculate the entropy under specific temperature. This script will also calculate zero-point energy as a byproduct. | 2 |
| 15:28, 11 March 2018 | Dos compare.tgz (file) | |
919 bytes | python dos_compare.py dos1.dat dos2.dat 10 10 means you want to compare the two dos from range [-10 eV, 10 eV] | 1 |
| 15:26, 11 March 2018 | Dcenter.tgz (file) | |
686 bytes | A python script to calculate d band center. You can also use it to calculate s band center, p band center, and f band center. | 1 |
| 15:23, 11 March 2018 | Hseband.tgz (file) | |
1 KB | A python script to extract the HSE-band data for visualization. You must put KPOINS_band and k_add file together with the calculation folder. | 1 |
| 15:21, 11 March 2018 | Hsekpoints.tgz (file) | |
834 bytes | A python script to generate KPOINTS for HSE band calculations. It needs two file to be read: IBZKPT and KPOINTS_band KPOINTS_band is the line model KPOINTS in standard PBE calculations. | 1 |
| 15:19, 11 March 2018 | Pbeband.tgz (file) | |
964 bytes | A python script to extract the band data from standard PBE calculations for visualization. | 1 |
| 15:17, 11 March 2018 | Pbekpoints.tgz (file) | |
704 bytes | A python script to generate all kpoints coordinates from the line model KPOINTS | 1 |
| 14:21, 9 February 2018 | Dos extract.tar.tgz (file) | |
3 KB | A script to extract the specific orbitals of specific atoms based on user's demand. | 1 |
| 10:56, 31 August 2017 | Get mag.tgz (file) | |
626 bytes | 1 |
