New pages

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"

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...)