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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...)

29 March 2017

• 11:4011:40, 29 March 2017 InputX.in (hist | edit) [44 bytes] 10.0.7.14 (talk) (New page: go to.... ---- <nowiki>input here</nowiki>)
• 11:3611:36, 29 March 2017 Energy Barrier for Outer-sphere Electron Transfer Processes (hist | edit) [2,145 bytes] 10.0.7.14 (talk) (New page: go back to Main Page, Chemistry & More)

21 February 2017

• 10:4510:45, 21 February 2017 Microkinetic model (hist | edit) [3,094 bytes] 10.0.7.25 (talk) (New page: go back to Main Page, Group Pages, Núria López and Group =Preparing the input=) originally created as "Microkinetic model in Maple"

10 February 2017

• 13:0913:09, 10 February 2017 Version-6.py (hist | edit) [3,738 bytes] 10.0.7.15 (talk) (New page: ==CODE== #!/usr/bin/env python import operator import csv import subprocess dict_l = {'1312' : 'HOCH2', '1300' : 'CH3', '1212' : 'HOCH', '1211' : 'OCH2', '1200' : 'CH2', '1112...)

23 January 2017

• 11:1311:13, 23 January 2017 Enter (hist | edit) [1,476 bytes] 10.0.7.15 (talk) (New page: Dear all, I wrote two line commands to get into the calculation directories quickly! 1 Please add these two lines in your ~/.bashrc file in tekla2 myfunction() { cd $(qstat -j "$1" ...)

10 January 2017

• 11:1411:14, 10 January 2017 Useful stuff (hist | edit) [281 bytes] 10.1.1.64 (talk) (New page: [http://ibond.chem.tsinghua.edu.cn/ iBonD] A user-friendly internet-based databank of heterolytic (pKa) and homolytic (BDE) bond dissociation energies, established by the bond energy team ...)

8 July 2016

• 17:0217:02, 8 July 2016 Vtotav.py (hist | edit) [2,356 bytes] 10.0.7.15 (talk) (New page: #!/usr/bin/env python """ A script which averages a CHGCAR or LOCPOT file in one direction to make a 1D curve. User must specify filename and direction on command line. Depends on ase """ ...)

23 May 2016

• 07:3607:36, 23 May 2016 Spain (hist | edit) [122 bytes] 10.1.1.64 (talk) (New page: ''' Madrid ''' 23 must-see in Madrid [http://www.theintrepidguide.com/2016/05/08/23-beautiful-must-see-places-in-madrid/])
• 07:3307:33, 23 May 2016 Barcelona (hist | edit) [116 bytes] 10.1.1.64 (talk) (New page: [http://www.theintrepidguide.com/2016/05/14/travel-hacking-13-free-things-barcelona/ FREE THINGS TO DO IN BARCELONA])

12 May 2016

• 09:3409:34, 12 May 2016 Holdtorun.awk (hist | edit) [783 bytes] 10.0.7.14 (talk) (New page: go back to Main_Page, Computational Resources, Clusters, Local Clusters, Kimik2, QUEUES for FELIU MASERAS group ----)
• 09:3309:33, 12 May 2016 Holdtorun (hist | edit) [290 bytes] 10.0.7.14 (talk) (New page: go back to Main_Page, Computational Resources, Clusters, Local Clusters, Kimik2, QUEUES for FELIU MASERAS group ----)
• 09:3209:32, 12 May 2016 Hold2run (hist | edit) [186 bytes] 10.0.7.14 (talk) (New page: while true; do holdtorun; sleep 600; done)

23 March 2016

• 09:5009:50, 23 March 2016 Dire2cart.py (hist | edit) [547 bytes] 10.0.7.15 (talk) (New page: #!/usr/bin/env python # -*- coding: utf-8 -*- #Convert direct coordinates to cartesian Writen By Qiang import subprocess subprocess.call('rm POSCAR_C -f', shell = True) file_read = open...)

23 April 2014

• 10:5510:55, 23 April 2014 XRQTC annual meeting (hist | edit) [657 bytes] 10.1.1.64 (talk) (New page: '''2014''' '''Conference dates''' 26 and 27 June, 2014 '''Conference site''' Institut de Quimica Avançada de Catalunya (IQAC), CSIC, c/ Jordi Girona 18-26, Barcelona, Spain '''Regist...)

7 April 2014

• 12:0112:01, 7 April 2014 Policy on Business Travels (conferences, etc.) (hist | edit) [5,875 bytes] 10.0.7.16 (talk) (New page: =Policy on Business Travels (conferences, etc.)= NOTE by Sergey, 2014.04.07: I'll write it after lunch :))

4 April 2014

• 08:5208:52, 4 April 2014 Delta de l'Ebre (hist | edit) [3,285 bytes] 10.0.7.14 (talk) (New page: go back to Main Page, Miscellanius and funny staff, Tarragona and Catalonia)

26 March 2014

• 16:1916:19, 26 March 2014 MM3 embedded to ONIOM (hist | edit) [2,563 bytes] 10.0.7.31 (talk) (New page: go back to Main Page, Group Pages)

20 November 2013

• 14:5414:54, 20 November 2013 Input.xyz (hist | edit) [879 bytes] 10.0.7.14 (talk) (New page: ---- 14 E= -395.551958067 C -1.470748 1.412163 -0.000133 C -0.144159 0.997995 -0.000309 C 0.146242 -0.367112 -0.000151 C -0.882149 -1.308853 0.000159 C -2.203158 -0.881583 0.000357 C -2....)

10 October 2013

• 11:5711:57, 10 October 2013 RDF (hist | edit) [14,852 bytes] 10.0.7.7 (talk) (New page: * Input 640x480px) originally created as "RDF.tgz"

5 September 2013

• 15:4915:49, 5 September 2013 Tips for (TS) optimization (hist | edit) [3,082 bytes] 10.0.7.32 (talk) (New page: The tips only work in Gaussian 03/09 = Internal Coordinates = keywords "nosymm" and "cartesian" may help you to avoid the horrible "error in internal coordinates" Also, you can go on ces...)

11 January 2013

• 16:2416:24, 11 January 2013 Install HP MFP M475dw (hist | edit) [1,276 bytes] 10.0.7.14 (talk) (New page: '''AND HERE ARE MARTIN'S MORE DETAILED INSTRUCTIONS ON THE MACHINE AND ON HOW TO INSTALL THE PRINTER''' '''CAPABILITIES:''' → Print capabilities: -monochrome/color print -single/dou...)

16 November 2012

• 16:1616:16, 16 November 2012 How to Change the size of a window in Ubuntu 12.04 (hist | edit) [470 bytes] 10.0.7.14 (talk) (New page: go back to Main Page, Computational Resources, Information & Help, Chemistry & More, Linux & Unix Maybe some of you have found a little bit complicated to change the s...)

23 October 2012

• 10:5410:54, 23 October 2012 VdW forces (hist | edit) [571 bytes] 10.0.7.27 (talk) (New page: == TRICKS: VDW forces == To include vdW interactions in a calculation with VASP, simply add this tag to your INCAR file: '''LVDW = .TRUE.''' The vdW's contribution to th...)