New pages

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)

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...)

31 October 2018

• 14:3114:31, 31 October 2018 EXAFS (hist | edit) [3,527 bytes] Rgarcia (talk | contribs) (New page: go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP, Computational Resources)

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)

23 October 2018

• 11:0211:02, 23 October 2018 IBRION=3 bulk optimization (hist | edit) [3,479 bytes] Fdattila (talk | contribs) (New page: To choose a proper value for the POTIM in case of a IBRION=3 bulk optimization, you first need to perform a frequency calculation, setting in the INCAR file IBRION = 5 ...)

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 #$ ...)

14 September 2018

• 11:1211:12, 14 September 2018 Putontop (hist | edit) [1,786 bytes] Spgarcia (talk | contribs) (New page: = General information = '''WARNING: This script is in a alpha version. CHECK THE OUTPUT BEFORE!''' Putontop is a Perl script that takes as an input a CONTCAR file from a molecule or ato...)

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...)

11 March 2018

• 16:1716:17, 11 March 2018 Example hse band.tgz (hist | edit) [120 bytes] Qli (talk | contribs) (New page: Image:Example hse band.tgz)
• 15:2915:29, 11 March 2018 Dos compare.py (hist | edit) [25 bytes] Qli (talk | contribs) (New page: Image:Dos compare.tgz)
• 15:2615:26, 11 March 2018 Dcenter.py (hist | edit) [112 bytes] Qli (talk | contribs) (New page: Image:Dcenter.tgz)
• 15:2515:25, 11 March 2018 Dos extract v4.py (hist | edit) [28 bytes] Qli (talk | contribs) (New page: Image:Dos extract v4.tgz)
• 15:2315:23, 11 March 2018 Hseband.py (hist | edit) [112 bytes] Qli (talk | contribs) (New page: Image:Hseband.tgz)
• 15:2115:21, 11 March 2018 Hsekpoints.py (hist | edit) [114 bytes] Qli (talk | contribs) (New page: Image:Hsekpoints.tgz)
• 15:1915:19, 11 March 2018 Pbeband.py (hist | edit) [111 bytes] Qli (talk | contribs) (New page: Image:Pbeband.tgz)
• 15:1715:17, 11 March 2018 Pbekpoints.py (hist | edit) [118 bytes] Qli (talk | contribs) (New page: Image:Pbekpoints.tgz‎)

9 February 2018

• 14:0814:08, 9 February 2018 Dos extract.py (hist | edit) [10,007 bytes] Qli (talk | contribs) (New page: go back to Main Page, Computational Resources, Scripts, VASP, Núria López and Group)

18 January 2018

• 08:2208:22, 18 January 2018 Miscellaneous (hist | edit) [261 bytes] Núria V (talk | contribs) (New page: You'll find some resources (VASP, CASTEP, Quantum Espresso, LaTeX, Thermodynamics etc.) here: https://gabrielemogni.wixsite.com/quantum-server/educational-resources)

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 ...)

15 December 2017

• 17:5117:51, 15 December 2017 VASP beginners (hist | edit) [2,993 bytes] Fdattila (talk | contribs) (New page: go back to Main Page, Group Pages, Núria López and Group, = Hands-on exercises = If you don't have any idea about VASP, you'll be requested to solve the 4 Hands-on sessi...) originally created as "Hands-on exercises and useful notes"
• 17:4517:45, 15 December 2017 Hands-on exercises (hist | edit) [753 bytes] Fdattila (talk | contribs) (New page: go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP If you don't have any idea about VASP, you'll be requested to solve the 4 Hands-on sessions re...)

14 December 2017

• 16:1716:17, 14 December 2017 How to cite Quantum Espresso (hist | edit) [2,565 bytes] Bob (talk | contribs) (New page: BibTeX format <prev> @article{QE-2009, Author = {Paolo Giannozzi and Stefano Baroni and Nicola Bonini and Matteo Calandra and Roberto Car and Carlo Cavazzoni and Davide Ceresoli and Guido...)

12 December 2017

• 14:2014:20, 12 December 2017 Useful links for Quantum Espresso (hist | edit) [1,375 bytes] Bob (talk | contribs) (New page: Main Quantum Espresso website: http://www.quantum-espresso.org/ Quantum Espresso default pseudopotentials: http://www.quantum-espresso.org/pseudopotentials/ Quantum Espresso advanced pse...)

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 # ...)

29 November 2017

• 09:0209:02, 29 November 2017 Good deeds (hist | edit) [255 bytes] Núria V (talk | contribs) (New page: - We collaborate with: * ONGs that help children by collecting plastic bottle caps, you'll find a box on the table where the kettle and the coffee machine are * "La Muntanyeta" associat...)

17 November 2017

• 13:1913:19, 17 November 2017 Posutil d2c (hist | edit) [1,439 bytes] Rgarcia (talk | contribs) (New page: go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP Converts a POSCAR from direct to cartesian coordinates, format: VASP 5.x. =Instructions= * ...)
• 13:1013:10, 17 November 2017 Cif2vasp.py (hist | edit) [21,963 bytes] Rgarcia (talk | contribs) (New page: go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP This script converts .cif files into VASP 4.x POSCAR FILES Taken from here [[https://github.co...)