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• 11:24, 8 November 2018 Qli talk contribs uploaded File:Xps.tgz (Updated xps.py script for generating the POSCAR for xps calculations. This version can be used both in python 2.4(in tekla) and python 2.6 or higher in our desktop. )
• 11:22, 16 May 2018 Qli talk contribs uploaded File:Jmolrun.jpg (Steps to visualize the vibrations with Jmol.)
• 11:19, 16 May 2018 Qli talk contribs uploaded File:Jmol1.png (The interface to download Jmol package.)
• 10:39, 27 April 2018 Qli talk contribs uploaded File:Xps.png (An example to use the xps.py script to get the POSCAR)
• 10:35, 27 April 2018 Qli talk contribs uploaded File:Xps.tgz (A handy python script to generate POSCAR for xps calculations)
• 10:28, 26 April 2018 Qli talk contribs uploaded File:Workplot nathan.tgz (A workfunction visualization python script from Nathan. )
• 10:19, 26 April 2018 Qli talk contribs uploaded File:Workplot.tgz (A handy Python script to view the workfunction plots.)
• 11:35, 12 March 2018 Qli talk contribs uploaded File:Dire2cart.tgz (A python script to convert direct coordinates to Cartesian)
• 16:16, 11 March 2018 Qli talk contribs uploaded File:Example hse band.tgz (Si PBE and HSE-Band calculations and the results from python script.)
• 15:31, 11 March 2018 Qli talk contribs uploaded File:Entropy.tar.tgz (A python script to calculate the entropy under specific temperature. This script will also calculate zero-point energy as a byproduct.)
• 15:28, 11 March 2018 Qli talk contribs uploaded File:Dos compare.tgz ( python dos_compare.py dos1.dat dos2.dat 10 10 means you want to compare the two dos from range [-10 eV, 10 eV])
• 15:26, 11 March 2018 Qli talk contribs uploaded File:Dcenter.tgz (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.)
• 15:25, 11 March 2018 Qli talk contribs uploaded File:Dos extract v4.tgz (A python script to extract specific atoms, specific orbitals dos information.)
• 15:23, 11 March 2018 Qli talk contribs uploaded File:Hseband.tgz (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.)
• 15:21, 11 March 2018 Qli talk contribs uploaded File:Hsekpoints.tgz (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.)
• 15:19, 11 March 2018 Qli talk contribs uploaded File:Pbeband.tgz (A python script to extract the band data from standard PBE calculations for visualization. )
• 15:17, 11 March 2018 Qli talk contribs uploaded File:Pbekpoints.tgz (A python script to generate all kpoints coordinates from the line model KPOINTS)
• 14:21, 9 February 2018 Qli talk contribs uploaded File:Dos extract.tar.tgz (A script to extract the specific orbitals of specific atoms based on user's demand. )
• 09:15, 2 October 2017 Qli talk contribs uploaded File:Entropy.tar.tgz (Calculate vibration contributed entropy from frequency calculations )
• 10:56, 31 August 2017 Qli talk contribs uploaded File:Get mag.tgz