New pages

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 ...)

1 December 2016

• 15:5815:58, 1 December 2016 Sortcolumn.py (hist | edit) [2,843 bytes] Ndaelman (talk | contribs) (New page: This script sorts the coordinates of the atoms in the POSCAR-file and outputs a sorted copy as '''POSCAR_sorted'''.<br /> POSCAR_sorted is ready to go, so it can be named POSCAR and run in...)

14 September 2016

• 12:1112:11, 14 September 2016 Managing large reaction networks (hist | edit) [5,455 bytes] Rgarcia (talk | contribs) (First draft)

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 """ ...)

10 June 2016

• 13:1013:10, 10 June 2016 Nice termination (hist | edit) [1,314 bytes] Damien (talk | contribs) (New page: #Create the array 'vasp' with all the lines of vasprun.xml file with open("vasprun.xml") as vaspfile: vasp = vaspfile.readlines() #Find last finished step and first line of this step...)

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...)

22 July 2015

• 14:3114:31, 22 July 2015 Birch-Murnaghan fitting (hist | edit) [1,079 bytes] Fraenzine (talk | contribs) (Finding the equilibrium lattice parameter by the Birch-Murnaghan fitting procedure.)

7 May 2015

• 09:0609:06, 7 May 2015 Mount MareNostrum folders (hist | edit) [1,016 bytes] Qli (talk | contribs) (New page: 1. install sshfs : sudo apt-get install sshfs 2. create the folder to mount marenostum: mkdir ~/marenostrum 3. Add these two lines in your .bashrc file. alias mmare="sshfs iciq23762@dl...) originally created as "Alias"

20 November 2014

• 16:4116:41, 20 November 2014 Batch dehydrogenation (hist | edit) [842 bytes] Rgarcia (talk | contribs) (New page: This program removes one atom from a molecular chain, elongating a bond to make the initial guess of a transition state. It is specially thinked for dehydrogenation reactions. This program...)

12 September 2014

• 14:5414:54, 12 September 2014 ORCA SummerSchool 2014: Lectures and Tutorials of Computational Chemistry and Spectroscopy (hist | edit) [65 bytes] Funes (talk | contribs) (New page: go back to Main Page, Education, Conferences and Postdocs '''Methods in Molecular Energy Research: Theory and Spectroscopy''' The following zip file contains all the plenary lec...)

25 July 2014

• 09:3509:35, 25 July 2014 Vasp2cif.sh (hist | edit) [455 bytes] Mrellan (talk | contribs) (New page: go back to Main Page, Computational Resources, Scripts, Scripts for VASP The script ''vasp2cif.sh'' translates POSCAR/CONTCAR files to a .xyz format. '''Launching''': '...)

18 July 2014

• 14:2914:29, 18 July 2014 IDM-IRC (hist | edit) [14,398 bytes] Rgarcia (talk | contribs) (New page: go back to Main Page, Computational Resources, Chemistry & More, Computational Codes, VASP To see the other comments about the Improved Dimer Method, please see [[IDM-...) originally created as "IDM-old"

13 May 2014

• 10:2310:23, 13 May 2014 YE OLDE EXTENDED HUCKEL CODES (hist | edit) [1,108 bytes] Nuno (talk | contribs) (New page: The first program is CACAO short for Computer Aided Composition of Atomic Orbitals and it was made a long time ago by Carlo Mealli and Davide Proserpio. In order to run it you must disable...)

6 May 2014

• 14:4314:43, 6 May 2014 How to proceed when new software/renewals are needed (hist | edit) [572 bytes] Núria V (talk | contribs) (New page: If you need new software for your work, or you notice that the licence has expired, is about to etc. please tell Martín (maybe we do have the software that you need!!!) If it is necessa...)

24 April 2014

• 11:5411:54, 24 April 2014 Creating a booklet (hist | edit) [2,106 bytes] Rgarcia (talk | contribs) (New page: Taken from [http://www.peppertop.com/blog/?p=35] It is very important to check the result of each step. Each pdf may yield a different result in the sucesive coversions. == Ensure that...)

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

• 08:5808:58, 4 April 2014 Other in Catalonia (hist | edit) [184 bytes] Mbesora (talk | contribs) (New page: === Other in Catalonia === * Hotels in Barcelona * Catalan Folklore * Delta de l'Ebre)
• 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...)

22 May 2013

• 09:0809:08, 22 May 2013 Lync (hist | edit) [404 bytes] Núria V (talk | contribs) (New page: Lync is a messagin (Messenger-like) program that allows communication (written or calls/video calls) among ICIQ personnel. Linux users can use the online version (Maria & I have tried it a...)

21 May 2013

• 17:0017:00, 21 May 2013 Resurrection script (hist | edit) [5,459 bytes] Rgarcia (talk | contribs) (New page: == Setting up the calculation== In order to use them properly, put the three script into your ~/bin/ folder in MareNostrum. == Script 1: resurrection == #!/bin/bash # Rodrigo Garcí...)
• 15:5815:58, 21 May 2013 Savecalc (hist | edit) [1,218 bytes] Rgarcia (talk | contribs) (New page: go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP #!/bin/bash if [ -e STOPCAR ] ; then rm STOPCAR ; fi # security comprobation if [ -...)
• 15:4115:41, 21 May 2013 Rungen (hist | edit) [7,326 bytes] Rgarcia (talk | contribs) (New page: #!/bin/bash ########################################## # Rodrigo García-Muelas @ iciq-Tgn # # Created: Jan 11, 2013 # # Edit 1 : Apr 06, 2013 ...)
• 15:3715:37, 21 May 2013 Vasp-mn.s (hist | edit) [774 bytes] Rgarcia (talk | contribs) (New page: go back to Main Page, Group Pages, Núria_López_and_Group, Scripts_for_VASP #!/bin/bash #BSUB -J name_of_job #BSUB -q class_c #BSUB -n 16 #BSUB -W 23:59 #BSUB -o ...)
• 15:2315:23, 21 May 2013 KPOINTS (hist | edit) [590 bytes] Rgarcia (talk | contribs) (New page: go back to Main Page, Group Pages, Núria_López_and_Group For more information: http://cms.mpi.univie.ac.at/vasp/guide/node55.html To generate automatically the KPOINTS ...) originally created as "The KPOINTS file"
• 15:1815:18, 21 May 2013 Kpoints (hist | edit) [1,415 bytes] Rgarcia (talk | contribs) (New page: Instructions: Put this script as executable in your ~/bin folder. #!/bin/bash ########################################## # Rodrigo García-Muelas @ iciq-Tgn # # Jan 10, 2013...) originally created as "Kpoints.sh"

8 May 2013

• 17:2917:29, 8 May 2013 Geomview (hist | edit) [350 bytes] Mgumbau (talk | contribs) (New page: http://aliga.iciq.es/wiki/images/9/92/Wulffman-Installation-Ubuntu_12_04.pdf)

22 March 2013

• 15:3115:31, 22 March 2013 Blog (hist | edit) [930 bytes] Núria V (talk | contribs) (New page: '''ICIQ'S BLOG''' You can read posts written by ICIQ members [here http://interactions.iciq.es/en] If you'd like to be an ICIQ blogger, email Lorena: ltomas@iciq.es)
• 15:2015:20, 22 March 2013 Microsoft Lync messaging tool (hist | edit) [1,024 bytes] Núria V (talk | contribs) (New page: LYNC ICIQ has implemented Lync 2010 to improve the communications between personnel. This service provides real-time instant message (IM), audio and video calling, and also provides multi...)

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...)
• 12:0712:07, 11 January 2013 Bcheck (hist | edit) [707 bytes] Lbellarosa (talk | contribs) (New page: go back to Main Page, Computational Resources, Scripts, Scripts for VASP The script ''bcheck'' displays information about the elapsed/remaining time of a submitted job. ...)

9 January 2013

• 14:4514:45, 9 January 2013 Scylla&charybdis.tgz (hist | edit) [5,646 bytes] Lbellarosa (talk | contribs) (New page: go back to Main Page, Computational Resources, Scripts, Scripts for VASP The coupled scripts ''scylla.sh'' and ''charybdis.sh'' are used to run iteratively molecular dyna...)

12 December 2012

• 18:5318:53, 12 December 2012 Potgen (hist | edit) [2,187 bytes] Rgarcia (talk | contribs) (New page: #!/bin/bash # Create a GGA_PAW POTCAR file by concatenation of POTCAR files # D.K. version 2010-07-08 TGN # Rev. Rodrigo 2012-12-12 TGN # Define local potpaw_GGA pseudopotential reposito...) originally created as "Potcar.sh"
• 18:5218:52, 12 December 2012 POTCAR (hist | edit) [586 bytes] Rgarcia (talk | contribs) (New page: Script for generating a POTCAR file from the pseudopotential database. potcar.sh) originally created as "The POTCAR file"

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...)

25 October 2012

• 11:5111:51, 25 October 2012 DFT+U (hist | edit) [1,886 bytes] Maxgarcia (talk | contribs) (New page: :→) originally created as "DFT + U"

23 October 2012

• 14:1914:19, 23 October 2012 INCAR (hist | edit) [14,462 bytes] Rgarcia (talk | contribs) (New page: By controling some parameters in the INCAR file, you can greatly increase the efficiency of your calculations. =Basic parameters= =Ionic relaxation parameters= ==Types of ionic movemen...) originally created as "The INCAR file"
• 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...)

22 October 2012

• 16:2316:23, 22 October 2012 ShapeChange.tgz (hist | edit) [993 bytes] Lbellarosa (talk | contribs) (New page: == INSTALLATION STEPS == First of all, download the program: Image:ShapeChange.tgz uncompress it and compile it: ''f95 ShapeChange.f -o x.ShCh''. Place it in a directory of...)