User contributions for Qli

26 April 2018

• 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
• 14:1314:13, 9 February 2018 diff hist +283 Dos extract.py No edit summary
• 14:0814:08, 9 February 2018 diff hist +107 N Dos extract.py New page: go back to Main Page, Computational Resources, Scripts, VASP, Núria López and Group

2 October 2017

• 09:1609:16, 2 October 2017 diff hist +8 Entropy.py No edit summary
• 09:1509:15, 2 October 2017 diff hist +67 N File:Entropy.tar.tgz Calculate vibration contributed entropy from frequency calculations current

31 August 2017

• 11:0811:08, 31 August 2017 diff hist +1,176 Get mag.sh No edit summary current
• 11:0611:06, 31 August 2017 diff hist −1,142 Get mag.sh No edit summary
• 11:0511:05, 31 August 2017 diff hist +1,149 Get mag.sh No edit summary
• 11:0511:05, 31 August 2017 diff hist −1,162 Get mag.sh No edit summary
• 11:0511:05, 31 August 2017 diff hist +1,162 Get mag.sh No edit summary
• 11:0411:04, 31 August 2017 diff hist +17 Get mag.sh No edit summary
• 11:0211:02, 31 August 2017 diff hist +2 Get mag.sh No edit summary
• 11:0211:02, 31 August 2017 diff hist +7 Get mag.sh No edit summary
• 11:0111:01, 31 August 2017 diff hist −1,183 Get mag.sh No edit summary
• 10:5910:59, 31 August 2017 diff hist +2 Get mag.sh No edit summary
• 10:5610:56, 31 August 2017 diff hist 0 N File:Get mag.tgz No edit summary current

7 May 2015

• 09:2109:21, 7 May 2015 diff hist +117 Mount MareNostrum folders No edit summary
• 09:0709:07, 7 May 2015 diff hist +1 Mount MareNostrum folders No edit summary
• 09:0609:06, 7 May 2015 diff hist +407 N Mount MareNostrum folders New page: 1. install sshfs : sudo apt-get install sshfs 2. create the folder to mount marenostum: mkdir ~/marenostrum 3. Add these two lines in your .bashrc file. alias mmare="sshfs iciq23762@dl...
• 09:0109:01, 7 May 2015 diff hist +1 Scripts for VASP →Other applications