New pages

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...)

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...)

31 July 2017

• 11:1711:17, 31 July 2017 Pdos.py (hist | edit) [4,659 bytes] Ndaelman (talk | contribs) (New page: ==Source Code ''pdos.py''== #!/usr/bin/env python import sys, os, argparse, numpy as np ### Arguments ### parser = argparse.ArgumentParser(description="Extracts DOS and PDOS from a DOSCA...)

23 June 2017

• 11:4711:47, 23 June 2017 VASP-MGCM (solvation module) (hist | edit) [12,970 bytes] Mgarciar (talk | contribs) (New page: The VASP-MGCM (Vasp-Multigrid Continuum Model) available in tekla2 has been compiled in the VASP 5.3.3 version (normal and gamma version). To perform a calculation of a solvated system PLE...)
• 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...)

30 May 2017

• 11:4111:41, 30 May 2017 Molecular electrostatic potential (hist | edit) [367 bytes] Mgarciar (talk | contribs) (New page: The following pdf file describes (1) how to generate the electrostatic molecular potential (MEP) from a VASP calculation, (2) how to plot the MEP on a charge density isosurface using VMD.)

25 May 2017

• 14:2814:28, 25 May 2017 ICIQ'S Open Access repository (hist | edit) [807 bytes] Núria V (talk | contribs) (New page: '''ICIQ's Open Access Repository''' In our institutional article repository, you can find (and download) papers written by ICIQ members. You can access it at: http://www.iciq.org/research...)

8 May 2017

• 18:3218:32, 8 May 2017 Canteen menu (hist | edit) [108 bytes] Hnguyen (talk | contribs) (New page: The menu of the Canteen is available at the intranet: https://nuevaintranet.iciq.es/tu/en_iciqs_canteen.php https://nuevaintranet.iciq.es/gestiodocumental/download/2367/Menu%CC%81+ICIQ+de...)

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/)

27 April 2017

• 14:3414:34, 27 April 2017 Scripts for CPMD (hist | edit) [822 bytes] Hnguyen (talk | contribs) (New page: To submit to CSUC pirineus <pre> #!/bin/bash # BSUB -J cpmd # BSUB -e cpmd.err # BSUB -o cpmd.log # BSUB -q short # BSUB -R pirineus # BSUB -n 2 # BSUS -N -u YOUREMAIL@iciq.es . /opt/modu...)

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

• 15:2815:28, 29 March 2017 Scripts for QE (hist | edit) [352 bytes] Hnguyen (talk | contribs) (New page: Here is a script for submitting a QE job to CSUC collserola <pre> #!/bin/bash # specifies the name of your job # BSUB -J jobname # # send standard output here # BSUB -o quantum_espresso.l...)
• 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"