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11 February 2020
- 18:5318:53, 11 February 2020 Overleaf (hist | edit) [907 bytes] 10.0.7.22 (talk) (New page: The free version of Overleaf does not allow to share the project with many users, therefore I created a user account and group email address. * The Username is: theohetcat@gmail.com * ...)
- 18:3518:35, 11 February 2020 Workfunctions (hist | edit) [2,356 bytes] 10.0.7.22 (talk) (New page: There is a script written in Python to convert LOCPOT for visualization. The source of this script is from Github [https://github.com/compphys/ase_tools/blob/master/scripts/vtotav.py] I...)
31 January 2020
- 12:5812:58, 31 January 2020 Lunch rand (hist | edit) [644 bytes] 10.0.7.29 (talk) (New page: """In preparation""". Usage (written for python 3.5 and newer): This script will randomly decide where you should go for lunch: # copy following text to blank file named ""lunch_rand.sh"...)
29 January 2020
- 18:4618:46, 29 January 2020 Command line rendering of chemical structures in Blender (hist | edit) [6,488 bytes] 10.0.7.29 (talk) (New page: go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP in preparation: Here is a procedure on how to take a CONTCAR and convert it to high quality ...)
10 December 2019
- 15:3715:37, 10 December 2019 STM calculation with VASP (hist | edit) [535 bytes] Bob (talk | contribs) (New page: First you need to have your geometry and DOS calculations done. Once that is done you need to generate a PARCHG file. This is done by adding this into the INCAR: partial charge densities...)
31 October 2019
- 12:1312:13, 31 October 2019 ICSD (hist | edit) [224 bytes] 10.0.7.17 (talk) (New page: Database for downloading crystal structures: https://icsd.fiz-karlsruhe.de/ For username and password ask some of group members.)
29 October 2019
- 12:1912:19, 29 October 2019 Colour codes (hist | edit) [1,188 bytes] Rgarcia (talk | contribs) (New page: go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP === For Origin plots === Always prefer warm colours over cold ones. In Origin, please use W...)
17 October 2019
- 09:4009:40, 17 October 2019 Workaholic (hist | edit) [2,541 bytes] Bob (talk | contribs) (New page: '''Workaholic''' noun uk/ˌwɜː.kəˈhɒl.ɪk/ us/ˌwɝː.kəˈhɑː.lɪk/ -A person who works a lot of the time and finds it difficult not to work. -A person who feels compelled to wo...)
7 August 2019
- 14:4814:48, 7 August 2019 Pos2pot.py (hist | edit) [3,458 bytes] Kkarajovic (talk | contribs) (New page: #!/usr/bin/env python ################################################################################# # # # Read your POSCAR and generate POTCAR with pseudopote...)
- 14:3314:33, 7 August 2019 Potgenpbe5.3 (hist | edit) [1,866 bytes] Kkarajovic (talk | contribs) (New page: #!/bin/bash # Create a GGA_PAW POTCAR file by concatenation of POTCAR files # D.K. version 2010-07-08 TGN # Define local potpaw_GGA pseudopotential repository: repo="/home/oldhome/nlopez/...)
- 14:3314:33, 7 August 2019 Pos2pot (hist | edit) [550 bytes] Kkarajovic (talk | contribs) (New page: go back to Main Page, Group Pages, Scripts_for_VASP This script reads your POSCAR and generates POTCAR with pseudopotentials recommended by VASP which are on the page: [https:...)
4 August 2019
- 11:2611:26, 4 August 2019 PhD Thesis (hist | edit) [1,278 bytes] Fraenzine (talk | contribs) (New page: = Important Documents = Read this document before you submit your thesis: Thesis Guidelines (2019) And do not rely on the website, it is sometim...)
2 August 2019
- 11:1911:19, 2 August 2019 Talks and Posters (hist | edit) [237 bytes] Fraenzine (talk | contribs) (New page: =Presentations from group members= * Introduction of Theoretical Heterogeneous Catalysis group to Summer Fellows - August 2019 (''by Franziska''): ''pdf'' [[Media:SummerFellowsMeeting_02...)
- 11:1011:10, 2 August 2019 Talks and posters (hist | edit) [237 bytes] Fraenzine (talk | contribs) (New page: =Presentations from group members= * Introduction of Theoretical Heterogeneous Catalysis group to Summer Fellows - August 2019 (''by Franziska''): ''pdf'' [[SummerFellowsMeeting_02-08-20...)
4 July 2019
- 09:1809:18, 4 July 2019 Settlement of expenses at ICIQ- 2019 (hist | edit) [439 bytes] Kkarajovic (talk | contribs) (New page: English: [http://aliga.iciq.es/wiki/index.php/Image:PGRAL-001_Settlement_of_expenses_%2802.05.2019%29_Signed.pdf])
3 July 2019
- 19:4619:46, 3 July 2019 Settlement of expenses at ICIQ- version 2019 (hist | edit) [180 bytes] Kkarajovic (talk | contribs) (New page: [PGRAL-001 Settlement of expenses (02.05.2019) Signed] [PGRAL-001 Liquidació de despeses - català (07.05.2019) Signed] [PGRAL-001 Liquidación de gastos (02.05.2019) Signed])
- 19:4019:40, 3 July 2019 Settlement of expenses at ICIQ- version 09 (hist | edit) [40 bytes] Kkarajovic (talk | contribs) (New page: Here you can find it in three languages:)
2 July 2019
- 12:5012:50, 2 July 2019 Hybrid functionals (hist | edit) [3,186 bytes] Fraenzine (talk | contribs) (New page: go back to Main Page, Group Pages, Núria López and Group This page is under edition, it may not make sense yet :) (feel free to ask, if you have questions) =Hybrid function...)
6 May 2019
- 10:5010:50, 6 May 2019 NV working hours for Núria López's group (hist | edit) [215 bytes] Kkarajovic (talk | contribs) (New page: The schedule of Núria Vendrell for NL group: Mondays until 12:00. Travel agency 9:00-10:00 only. Tuesdays after 12:00. Thursdays all day.)
- 08:5308:53, 6 May 2019 NV working hours for Núria López group (hist | edit) [53 bytes] 10.0.7.25 (talk) (New page: go back to Main Page, Núria López and Group The schedule of Núria Vendrell for NL group: Mondays until 12:00. Travel agency 9:00-10:00 only. Tuesdays after 12:00. Thursday...) originally created as "NV working hours for Núria Lopez' group"
15 April 2019
- 13:1813:18, 15 April 2019 Spirituality (hist | edit) [465 bytes] 10.0.7.16 (talk) (New page: ''"Science without religion is lame, religion without science is blind."'' - Albert Einstein * The Whatsapp group of the lab is called '''La secta de Pizza Hugo'''. How to join it? Who kn...)
14 March 2019
- 15:0115:01, 14 March 2019 Pourbaix diagram (hist | edit) [2,406 bytes] Ben (talk | contribs) (New page: == The traditional method to plot a Pourbaix diagram: == Here is the link of wikipedia explains what is Pourbaix diagram and how to make it. https://en.wikipedia.org/wiki/Pourbaix_diagr...)
13 March 2019
- 16:2516:25, 13 March 2019 Courses (hist | edit) [251 bytes] Slopez (talk | contribs) (New page: Offer of courses from the Institut de Ciències de l'Educació (ICE) and the Unitat de Doctorat i Recerca (UDR) [https://www.ice.urv.cat/moduls/doctorand/cursos.php])
- 16:2216:22, 13 March 2019 Sick Leaves (hist | edit) [880 bytes] Slopez (talk | contribs) (New page: We inform you that ICIQ, in application of the Fifty-Fourth Additional Provision of Law 6/2018 of July 3, is complementing the economic benefit of temporary disability (due to illness or ...)
11 March 2019
- 16:1816:18, 11 March 2019 NV working hours for Núria Lopez' gourp (hist | edit) [44 bytes] Kkarajovic (talk | contribs) (New page: The schedule of Núria Vendrell for NL group: Monday, till lunch time Travel agency 9-10 only Tuesday, after lunch time Thrusday whole day.)
28 February 2019
- 12:4212:42, 28 February 2019 Feff (hist | edit) [1,626 bytes] Rgarcia (talk | contribs) (New page: go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP, Computational Resources, EXAFS feff8l git: https://github.com/xraypy/feff85exafs f...)
27 February 2019
- 17:1717:17, 27 February 2019 Know-how in the group (hist | edit) [274 bytes] 10.0.7.126 (talk) (New page: go back to Main Page, Núria López and Group this page keeps track of the know-how in the Group. If you need help with a certain subject/project, search here on this Wiki or go a...)
- 16:1816:18, 27 February 2019 Who's in charge of what (hist | edit) [1,030 bytes] 10.0.7.126 (talk) (New page: go back to Main Page, Núria López and Group =Wiki= Konstantin Karajovic =Group Seminars= Dr. Marcos Rellan acts as chairman and moderator. =MareNostrum= =Outreach activities=...)
22 February 2019
- 15:5715:57, 22 February 2019 XPS (hist | edit) [2,404 bytes] 10.0.7.29 (talk) (New page: ==General workflow== in preparation (currently just a sketch) * For a convergeed structure select a single atom for which the core levels shifts will be calculated (link to gli script t...)
15 February 2019
- 18:2818:28, 15 February 2019 Bibtex (hist | edit) [2,012 bytes] 10.0.7.25 (talk) (New page: For the future. Each time you copy-paste a bibtex entry into your bibliography file, format it in real time: * The entry should be like this: surname19. Use the surname of the first autho...)
24 January 2019
- 15:0815:08, 24 January 2019 Training (hist | edit) [32 bytes] Amudarra (talk | contribs) (New page: ==='''Training'''=== European Summerschool in Quantum Chemistry 2019 > http://www.esqc.org/ > > to be held at Hotel Torre Normanna near Palermo, Sicily, Italy > September 8 - 21 2019 > ...)
17 January 2019
- 16:1616:16, 17 January 2019 Corses (hist | edit) [166 bytes] Slopez (talk | contribs) (New page: Offer of courses from the Institut de Ciències de l'Educació (ICE) and the Unitat de Doctorat i Recerca (UDR) [https://www.ice.urv.cat/moduls/doctorand/cursos.php])
16 January 2019
- 14:4214:42, 16 January 2019 Calendar 2018-2019 (hist | edit) [1,494 bytes] Slopez (talk | contribs) (New page: == New doctoral students (1st and 2nd phase) and non-first-year students == First exam session Period for the DAD and PlaInv (Student) from 4 to 30 April 2019 Assessment by the DT* f...)
- 14:2814:28, 16 January 2019 Supervision and evaluation of doctoral students (hist | edit) [4,350 bytes] Slopez (talk | contribs) (New page: The work carried out by doctoral students during the process of writing their doctoral thesis will be evaluated every year by means of the Research Plan and the Document of Doctoral Acti...)
- 14:2014:20, 16 January 2019 Travel communications (hist | edit) [43 bytes] Slopez (talk | contribs) (New page: Media:Example.ogg)
- 14:0814:08, 16 January 2019 EU health card (hist | edit) [1,347 bytes] 10.0.7.31 (talk) (New page: Human Resources says that now everyone has the right to have the EU health card. You can request it online and it’ll be sent to your home, it’s valid for 2 years. When you travel to E...)
- 12:5512:55, 16 January 2019 Bureaucracy tips (hist | edit) [479 bytes] 10.0.7.31 (talk) (New page: *EU health card *Travel communications)
10 January 2019
- 12:4412:44, 10 January 2019 Group meeting schedule (hist | edit) [1,872 bytes] 10.0.7.23 (talk) (New page: Seminars: The seminars will be divided in two parts: a) Literature or rehearsal (10 min). Slide presentation. Two people. b) Doubts, concerns, cul-de-sac, etc... The first section wil...)
9 January 2019
- 12:2412:24, 9 January 2019 Rotation.py (hist | edit) [124 bytes] QiangLi (talk | contribs) (New page: Image:Rotation.tgz)
- 12:2312:23, 9 January 2019 Translate.py (hist | edit) [125 bytes] QiangLi (talk | contribs) (New page: Image:Translate.tgz)
- 12:2212:22, 9 January 2019 Move atoms v1.py (hist | edit) [129 bytes] QiangLi (talk | contribs) (New page: Image:Move atoms v1.tgz)
- 12:1612:16, 9 January 2019 Sortcar.py (hist | edit) [123 bytes] QiangLi (talk | contribs) (New page: Image:Sortcar.tgz)
- 10:1110:11, 9 January 2019 Xps 2.py (hist | edit) [898 bytes] QiangLi (talk | contribs) (New page: Image:Xps 2.tgz Personally, I suggest to use this one to prepare the POSCAR in XPS calculations. In this script, I move the atom at the beginning of the element list. For example: ...)
- 09:5009:50, 9 January 2019 Dos extract v5.py (hist | edit) [482 bytes] QiangLi (talk | contribs) (New page: Image:Dos extract v5.tgz)
4 December 2018
- 17:1617:16, 4 December 2018 External job offers (hist | edit) [297 bytes] 10.0.7.111 (talk) (New page: ''Person responsible for this page (Dec 2018): Ángel Mudarra'' Recommendation: ask Feliu for advice before applying to a position ==='''ITQ (Valencia) 2019'''=== Hermenegildo Garcia, d...)
- 17:0017:00, 4 December 2018 International conferences (Maseras group edition) (hist | edit) [364 bytes] 10.0.7.111 (talk) (New page: ''Person responsible for this page (Dec 2018): Shaofei Ni'' If you'd like to attend one of the conferences below remember to: 1) ask your boss (if possible with an approx. estimate of c...)
14 November 2018
- 11:3711:37, 14 November 2018 Curlz (hist | edit) [1,976 bytes] 10.0.7.29 (talk) (New page: """In preparation""". Usage (written for python 3.5 and newer): # copy following text to blank file named ""culrz.py"" # /usr/bin/env python3 # coding: utf-8 import ...)
12 November 2018
- 11:3511:35, 12 November 2018 Recommended resources (hist | edit) [1,404 bytes] 10.0.7.111 (talk) (New page: Core knowledge (homegrown):)
- 11:2811:28, 12 November 2018 Tips for calculations (hist | edit) [274 bytes] 10.0.7.111 (talk) (New page: go back to Main Page, Computational Resources, Chemistry & More, Group Pages * Scripts for Gaussian * tips for (TS) optimization (not finished))
- 11:1811:18, 12 November 2018 Science stuff (hist | edit) [420 bytes] 10.0.7.111 (talk) (New page: *We recommend... *MM3 embedded to ONIOM *tips for Microkinetic Modeling)