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7 August 2025
- 10:0210:02, 7 August 2025 Salsa per calçots (hist | edit) [2,033 bytes] 10.11.1.64 (talk) (New page: '''ENRIC IBÁÑEZ RECIPE''' • 10 tomatoes, 8-9 of them cooked in the oven and the rest peeled but fresh. • 200g of toasted peeled almond (you can toast it yourself with a pan). • ...)
9 May 2025
- 10:5210:52, 9 May 2025 Income Tax (hist | edit) [705 bytes] 10.11.1.64 (talk) (New page: - The income tax declaration is done for the previous year. It's done online here: https://sede.agenciatributaria.gob.es/static_files/en_gb/common/html/selector_acceso/SelectorAccesos.htm...)
11 March 2025
- 14:5314:53, 11 March 2025 The Morandi-Loveday method (hist | edit) [174 bytes] 10.0.7.7 (talk) (New page: Breaking things is simpler than building them. This empirical principle is at the core of the algorithm used to automatically listing elementary reactions in CARE. Read CARE.)
3 October 2022
- 15:1415:14, 3 October 2022 Rendering (hist | edit) [422 bytes] 10.0.7.22 (talk) (New page: go back to Main Page, Computational Resources There are different rendering softwares installed (or not installed but available) on personal computers. There are pros and cons for...)
27 September 2022
- 10:5210:52, 27 September 2022 Backup strategies (hist | edit) [1,247 bytes] 10.0.7.22 (talk) (New page: Backing up data regularly is one of the most important maintainence task for a computational researcher. The data can be lost accidentally (by pressing rm -r *) or by no mistake of yours (...)
13 October 2021
- 10:0510:05, 13 October 2021 Steps in case tekla2 fails (hist | edit) [341 bytes] 10.0.7.7 (talk) (New page: '''Page in preparation''')
15 March 2021
- 10:3910:39, 15 March 2021 Qrobot (hist | edit) [67 bytes] 10.0.7.16 (talk) (New page: The Qrobot is on tekla in <nowiki> /home/qli/bin/Q_robot </nowiki>)
18 April 2020
- 10:0510:05, 18 April 2020 Self-consistent U determination (hist | edit) [1,215 bytes] 10.3.1.5 (talk) (New page: ==Determining the U parameter by a linear response approach== The Hubbard U parameter can be determined self-consistently by applying first order density functional perturbation theory (i...)
19 February 2020
- 18:2818:28, 19 February 2020 Reply to reviewers (hist | edit) [1,498 bytes] 10.0.7.25 (talk) (New page: go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP Writing rebuttal letters can be a difficult task. To ease your journey follow these steps: *...)
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 ...)
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.)
6 May 2019
- 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...)
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...)
16 January 2019
- 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...)
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)
6 November 2018
- 16:0316:03, 6 November 2018 Blog by the boss (hist | edit) [37 bytes] 10.0.7.111 (talk) (New page: '''BLOG FOR MASERAS GROUP''' ''''Nov 6th ***'''' Here I will introduce scientific (or not) comments which I think can be interesting for the group. This is semi-confidential, as is...)
25 October 2018
- 09:2609:26, 25 October 2018 Tips for Microkinetic Modeling (hist | edit) [1,431 bytes] 10.0.7.14 (talk) (New page: go back to Main Page, Group Pages)
15 October 2018
- 13:5913:59, 15 October 2018 Submit (hist | edit) [1,627 bytes] 10.0.7.14 (talk) (New page: ####################################### ############## SGE VARS ############# #!/bin/bash #$ -N tightorcaoptb3lypd3CO #$ -cwd #$ -pe c12m128gpu8_smp 12 #$ -m ae #$ -M mbesora@iciq.cat #$ ...)
3 August 2018
- 11:0111:01, 3 August 2018 Useful papers (hist | edit) [4,235 bytes] 10.0.7.23 (talk) (New page: - Paper solvation https://pubs.acs.org/doi/10.1021/jp802665d) originally created as "Usefull papers"
17 July 2018
- 13:5813:58, 17 July 2018 Curls (hist | edit) [2,032 bytes] 10.0.7.29 (talk) (New page: ###in preparation###)
16 May 2018
- 11:1511:15, 16 May 2018 Jmol.sh (hist | edit) [2,489 bytes] 10.0.7.15 (talk) (New page: go back to Main Page, Computational Resources, Scripts, Scripts for VASP This is a brief tutorial to use Jmol to visualize the vibration modes. == Installation steps == ...)
27 April 2018
- 10:3010:30, 27 April 2018 Xps.py (hist | edit) [833 bytes] 10.0.7.15 (talk) (New page: go back to Main Page, Computational Resources, Scripts, Scripts for VASP or VASP 1. Download this script and move xps.py to your ~/bin folder. 2. chmod u+x ~/bin/xps...)
9 January 2018
- 16:3416:34, 9 January 2018 Some scripts for file format conversion (hist | edit) [9,398 bytes] 10.0.7.16 (talk) (New page: QE use the xsf file format produced by pwi2xsf.sh and pwo2xsf.sh. They can be opened only by Xcrysden. If you need to open your structure with other tools you can convert it to a cif file ...)
11 December 2017
- 15:4915:49, 11 December 2017 Examples for Quantum Espresso (hist | edit) [7,720 bytes] 10.0.7.16 (talk) (New page: Here are the input examples for a Quantum Espresso (QE) 6.1. The main program for single point calculations and geometry/cell optimisation is pw.x. USPP.001_G_D2H2O.in <pre> &CONTROL ...)
- 15:3915:39, 11 December 2017 Submitting a Quantum Espresso job (hist | edit) [10,554 bytes] 10.0.7.16 (talk) (New page: To submit to CSUC collserola, usually for small jobs (max 24 cores per node), shorter waiting queue for small jobs. <pre> #!/bin/bash # specifies the name of your job # BSUB -J jobname # ...)
2 October 2017
- 09:1209:12, 2 October 2017 Entropy.py (hist | edit) [800 bytes] 10.0.7.15 (talk) (New page: go back to Main Page, Computational Resources, Scripts, Scripts for VASP or VASP Image:Get mag.tgz This script will do the following: Reads OUTCAR and calcul...)
31 August 2017
- 16:4016:40, 31 August 2017 Forrtl: severe (41): insufficient virtual memory (hist | edit) [165 bytes] 10.0.7.16 (talk) (New page: The error forrtl: severe (41): insufficient virtual memory When running VASP or QE on you local machine can be fixed by adding ulimit -s unlimited in your .bashrc)
- 10:3310:33, 31 August 2017 Get mag.sh (hist | edit) [2,739 bytes] 10.0.7.15 (talk) (New page: #!/usr/bin/env bash # Written by Qiang # To get the Magnetization of specific atoms # To use it: ###%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% # Method A : If yo...)
23 June 2017
- 09:0609:06, 23 June 2017 VASP-MGCM (hist | edit) [3,146 bytes] 10.0.7.17 (talk) (New page: The VASP-MGCM (Vasp-Multigrid Continuum Model) was compiled in the VASP 5.3.3 version (normal and gamma version). To perform a calculation of a solvated system PLEASE read first the attach...)
3 May 2017
- 08:5308:53, 3 May 2017 Useful links & stuff (hist | edit) [701 bytes] 10.1.1.64 (talk) (New page: - World airports wifi codes: http://www.iflscience.com/technology/this-map-reveals-wifi-passwords-at-airports-around-the-world/)
- 08:5208:52, 3 May 2017 Useful links 6 stuff (hist | edit) [128 bytes] 10.1.1.64 (talk) (New page: - World airports wifi codes: http://www.iflscience.com/technology/this-map-reveals-wifi-passwords-at-airports-around-the-world/)
20 April 2017
- 17:0417:04, 20 April 2017 C6 parameters (hist | edit) [2,399 bytes] 10.0.7.12 (talk) (New page: We consider the London’s formula: <math>E=3/2alphaa</math> then arrived at an approximate expression for the C6 coefficient describing the vdW interaction between two atoms or molecules...)
30 March 2017
- 13:3113:31, 30 March 2017 Input3.in (hist | edit) [330 bytes] 10.0.7.9 (talk) (New page: go back to Main Page, Chemistry & More, Chemical & Physical concepts, Energy Barrier for Outer-sphere Electron Transfer Processes <nowiki>%chk=1.chk</nowiki> <nowiki>#p ...)
- 11:3411:34, 30 March 2017 Input2.in (hist | edit) [818 bytes] 10.0.7.9 (talk) (New page: go back to Main Page, Chemistry & More, Chemical & Physical concepts, Energy Barrier for Outer-sphere Electron Transfer Processes <nowiki>%chk=1.chk</nowiki> <nowiki>#p s...)
- 11:0311:03, 30 March 2017 Input1.in (hist | edit) [552 bytes] 10.0.7.9 (talk) (New page: %chk=1.chk #p scrf=(...) method/basis_set Title # # xyz... ... ... NOTE: If for some reason the solvent cage is not written in the checkpoint file, repeat the calculation doing more th...)