User contributions for Qli

8 November 2018

• 11:3011:30, 8 November 2018 diff hist +24 Xps.py No edit summary current

16 May 2018

• 11:2711:27, 16 May 2018 diff hist +41 Jmol.sh No edit summary current
• 11:2511:25, 16 May 2018 diff hist −665 Jmol.sh No edit summary
• 11:2411:24, 16 May 2018 diff hist +51 Jmol.sh No edit summary
• 11:2311:23, 16 May 2018 diff hist +8 Jmol.sh No edit summary
• 11:2211:22, 16 May 2018 diff hist +40 Jmol.sh No edit summary
• 11:2211:22, 16 May 2018 diff hist +44 N File:Jmolrun.jpg Steps to visualize the vibrations with Jmol. current
• 11:2011:20, 16 May 2018 diff hist +2 Jmol.sh No edit summary
• 11:2011:20, 16 May 2018 diff hist +21 Jmol.sh No edit summary
• 11:1911:19, 16 May 2018 diff hist +39 N File:Jmol1.png The interface to download Jmol package. current

27 April 2018

• 10:4210:42, 27 April 2018 diff hist +100 Xps.py No edit summary
• 10:3910:39, 27 April 2018 diff hist +21 Xps.py No edit summary
• 10:3910:39, 27 April 2018 diff hist +53 N File:Xps.png An example to use the xps.py script to get the POSCAR current
• 10:3610:36, 27 April 2018 diff hist +19 Xps.py No edit summary
• 10:3610:36, 27 April 2018 diff hist −4 Xps.py No edit summary
• 10:3510:35, 27 April 2018 diff hist +61 N File:Xps.tgz A handy python script to generate POSCAR for xps calculations current

26 April 2018

• 10:2910:29, 26 April 2018 diff hist +8 Vtotav.py No edit summary
• 10:2810:28, 26 April 2018 diff hist +10 Vtotav.py No edit summary
• 10:2810:28, 26 April 2018 diff hist +55 N File:Workplot nathan.tgz A workfunction visualization python script from Nathan. current
• 10:2710:27, 26 April 2018 diff hist +239 Vtotav.py No edit summary

11 March 2018

• 16:3416:34, 11 March 2018 diff hist +72 Scripts for VASP →Queue management
• 16:3416:34, 11 March 2018 diff hist −72 Scripts for VASP →Other applications
• 16:1816:18, 11 March 2018 diff hist −76 Scripts for VASP →Visual tools
• 16:1716:17, 11 March 2018 diff hist +30 N Example hse band.tgz New page: Image:Example hse band.tgz
• 16:1616:16, 11 March 2018 diff hist +68 N File:Example hse band.tgz Si PBE and HSE-Band calculations and the results from python script. current
• 16:1616:16, 11 March 2018 diff hist +80 Scripts for VASP →Band and DOS Calculations
• 15:3215:32, 11 March 2018 diff hist −2,384 Entropy.py No edit summary current
• 15:2915:29, 11 March 2018 diff hist +25 N Dos compare.py New page: Image:Dos compare.tgz current
• 15:2815:28, 11 March 2018 diff hist +112 N 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] current
• 15:2615:26, 11 March 2018 diff hist −1 Scripts for VASP →Band and DOS Calculations
• 15:2615:26, 11 March 2018 diff hist +21 N Dcenter.py New page: Image:Dcenter.tgz
• 15:2615:26, 11 March 2018 diff hist +125 N 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. current
• 15:2515:25, 11 March 2018 diff hist +28 N Dos extract v4.py New page: Image:Dos extract v4.tgz
• 15:2515:25, 11 March 2018 diff hist +77 N File:Dos extract v4.tgz A python script to extract specific atoms, specific orbitals dos information. current
• 15:2315:23, 11 March 2018 diff hist +21 N Hseband.py New page: Image:Hseband.tgz
• 15:2315:23, 11 March 2018 diff hist +141 N 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. current
• 15:2115:21, 11 March 2018 diff hist +24 N Hsekpoints.py New page: Image:Hsekpoints.tgz
• 15:2115:21, 11 March 2018 diff hist +185 N 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. current
• 15:1915:19, 11 March 2018 diff hist +21 N Pbeband.py New page: Image:Pbeband.tgz
• 15:1915:19, 11 March 2018 diff hist +90 N File:Pbeband.tgz A python script to extract the band data from standard PBE calculations for visualization. current
• 15:1715:17, 11 March 2018 diff hist +27 N Pbekpoints.py New page: Image:Pbekpoints.tgz‎
• 15:1715:17, 11 March 2018 diff hist +79 N File:Pbekpoints.tgz A python script to generate all kpoints coordinates from the line model KPOINTS current

9 February 2018

• 14:2514:25, 9 February 2018 diff hist +28 Dos extract.py No edit summary current
• 14:2514:25, 9 February 2018 diff hist +63 Dos extract.py No edit summary
• 14:2414:24, 9 February 2018 diff hist +4 Dos extract.py No edit summary
• 14:2314:23, 9 February 2018 diff hist −1 Dos extract.py No edit summary
• 14:2314:23, 9 February 2018 diff hist +34 Dos extract.py No edit summary
• 14:2114:21, 9 February 2018 diff hist +83 N File:Dos extract.tar.tgz A script to extract the specific orbitals of specific atoms based on user's demand. current
• 14:1814:18, 9 February 2018 diff hist +2 Dos extract.py No edit summary
• 14:1814:18, 9 February 2018 diff hist +9,487 Dos extract.py No edit summary