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This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | User | Description | Versions |
|---|---|---|---|---|---|---|
| 11:13, 11 October 2013 | Np3.png (file) | Error creating thumbnail: Unable to save thumbnail to destination |
84 KB | Lbellarosa (talk | contribs) | 1 | |
| 11:13, 11 October 2013 | Np4.png (file) | Error creating thumbnail: Unable to save thumbnail to destination |
85 KB | Lbellarosa (talk | contribs) | 1 | |
| 11:13, 11 October 2013 | Np5.png (file) | Error creating thumbnail: Unable to save thumbnail to destination |
101 KB | Lbellarosa (talk | contribs) | 1 | |
| 11:13, 11 October 2013 | Np6.png (file) | Error creating thumbnail: File missing |
60 KB | Lbellarosa (talk | contribs) | 1 | |
| 11:14, 11 October 2013 | Np7.png (file) | Error creating thumbnail: Unable to save thumbnail to destination |
84 KB | Lbellarosa (talk | contribs) | 1 | |
| 11:55, 11 October 2013 | Np8.png (file) | Error creating thumbnail: Unable to save thumbnail to destination |
186 KB | Lbellarosa (talk | contribs) | 4 | |
| 12:15, 17 October 2013 | Ngeom.tgz (file) |  |
2 KB | Lbellarosa (talk | contribs) | Reading formats 4.x, 5.x, and all the Grimme corrections up to d3-bj. | 3 |
| 11:05, 28 October 2013 | KeSoL.tgz (file) | |
7 KB | Lbellarosa (talk | contribs) | 1 | |
| 15:50, 28 October 2013 | RDF.tgz (file) | |
12 KB | Lbellarosa (talk | contribs) | 5 | |
| 16:17, 28 October 2013 | RDF explanation.png (file) | Error creating thumbnail: Unable to save thumbnail to destination |
235 KB | Lbellarosa (talk | contribs) | 1 | |
| 10:53, 21 January 2014 | E-books.pdf (file) |  |
47 KB | Núria V (talk | contribs) | 3 | |
| 16:23, 26 March 2014 | Tutorial ignacio corrections.pdf (file) | |
699 KB | Ifunes (talk | contribs) | Tutorial for ONIOM:MM3 calculation with g09:TINKER programs | 1 |
| 10:24, 2 April 2014 | Laetitia.jpg (file) | Error creating thumbnail: Unable to save thumbnail to destination |
357 KB | Mbesora (talk | contribs) | 1 | |
| 12:41, 9 April 2014 | ICIQ ExpencesRegulations.pdf (file) | |
147 KB | Spogodin (talk | contribs) | ICIQ normative on eligible expences, including work travels. Version 4 from 24.05.2012 (most resent as of 09.04.2014) It can be found in ICIQ Intranet in the documents browser in the following path: Intranet / Gestió administrativa / Comptabilitat / Ges | 1 |
| 09:54, 13 May 2014 | Clot E..pdf (file) | |
2.78 MB | Nuno (talk | contribs) | 1 | |
| 17:01, 18 September 2014 | Vasp2cif.tgz (file) | |
5 KB | Mrellan (talk | contribs) | 2 | |
| 12:44, 18 November 2014 | Dimerdiag.tgz (file) | |
56 KB | Rgarcia (talk | contribs) | To use with the script "getdimer" It takes the Hessian matrix from an OUTCAR file, symmetrized it, and diagonalizes it without doing the mass-weighting procedure. Source code included. It requires LaPack to be compiled. | 1 |
| 16:42, 20 November 2014 | Breaker.tgz (file) | |
260 KB | Rgarcia (talk | contribs) | 1 | |
| 12:24, 10 February 2015 | Nfreq.tgz (file) | |
2 KB | Lbellarosa (talk | contribs) | - managed bug when one or more lattice vectors are bigger than 50 ang. | 4 |
| 10:30, 29 May 2015 | Info-intranet-travel-communication.pdf (file) | |
286 KB | Núria V (talk | contribs) | 1 | |
| 14:33, 22 July 2015 | Birch-Murnaghan-Fits 22-07-2015.pdf (file) | |
694 KB | Fraenzine (talk | contribs) | Protocol of applying the least square fitting procedure to the Birch-Murnaghan equation in order to find the equilibrium lattice parameter a0. | 1 |
| 14:58, 22 July 2015 | Birch-Murnaghan-Fits 22-07-2015 Franziska.ods.tgz (file) | |
25 KB | Fraenzine (talk | contribs) | Libreoffice sheet, which will do the Birch-Murnaghan fitting for you. | 1 |
| 15:55, 27 January 2016 | PGRAL-001 Settlement of expenses ENG 01.12.2015 signed.pdf (file) | |
922 KB | Núria V (talk | contribs) | 1 | |
| 12:39, 12 February 2016 | HOWTO MOUNT REMOTE FOLDER.pdf (file) | |
46 KB | Mgumbau (talk | contribs) | 1 | |
| 13:54, 10 May 2016 | DELL DOCKs.pdf (file) | |
192 KB | Mante (talk | contribs) | 2 | |
| 13:12, 10 June 2016 | VAC2.png (file) | Error creating thumbnail: Unable to save thumbnail to destination |
91 KB | Damien (talk | contribs) | Velocities Autocorrelation | 1 |
| 17:24, 8 July 2016 | Vtotav.tgz (file) | |
4 KB | QiangLi (talk | contribs) | Convert LOCPOT to LOCPOT_Z for work function visualization. | 2 |
| 17:27, 17 November 2016 | Workfunction.pdf (file) | |
17 KB | Ndaelman (talk | contribs) | 1 | |
| 17:37, 17 November 2016 | Workfunction.png (file) | Error creating thumbnail: Unable to save thumbnail to destination |
67 KB | Ndaelman (talk | contribs) | 3 | |
| 15:10, 10 February 2017 | Version-6.tgz (file) | |
13 KB | QiangLi (talk | contribs) | 2 | |
| 12:54, 21 February 2017 | Scan-bitllet-tren1.jpg (file) | Error creating thumbnail: Unable to save thumbnail to destination |
498 KB | Núria V (talk | contribs) | 1 | |
| 12:56, 21 February 2017 | Scan-visa.jpg (file) | Error creating thumbnail: Unable to save thumbnail to destination |
36 KB | Núria V (talk | contribs) | 1 | |
| 12:58, 21 February 2017 | Scan-tickets.jpg (file) | Error creating thumbnail: Unable to save thumbnail to destination |
50 KB | Núria V (talk | contribs) | 1 | |
| 13:16, 21 February 2017 | PGRAL-001 Settlement of expenses ENG rev07 v2017.pdf (file) | |
120 KB | Núria V (talk | contribs) | 1 | |
| 14:28, 25 May 2017 | Embargo periods 2016.pdf (file) | |
42 KB | Núria V (talk | contribs) | 1 | |
| 14:30, 25 May 2017 | ICIQ institutional repository tutorial.pdf (file) | |
4.33 MB | Núria V (talk | contribs) | 1 | |
| 11:37, 30 May 2017 | Mep vmd.pdf (file) | |
2.78 MB | Mgarciar (talk | contribs) | This document describes how to generate the molecular electrostatic potential (MEP) from a VASP calculation, and how to plot it on a charge density isosurface with VMD. | 1 |
| 12:54, 23 June 2017 | Vasp mgcm guide.pdf (file) | |
117 KB | Mgarciar (talk | contribs) | Quick guide that explains how to run a calculation using VASP-MGCM (modified version of VASP to perform calculations of solvated systems) | 2 |
| 10:56, 31 August 2017 | Get mag.tgz (file) | |
626 bytes | Qli (talk | contribs) | 1 | |
| 08:40, 29 November 2017 | VADEMECUM PhD URV.pdf (file) | |
1.81 MB | Núria V (talk | contribs) | 1 | |
| 14:21, 9 February 2018 | Dos extract.tar.tgz (file) | |
3 KB | Qli (talk | contribs) | A script to extract the specific orbitals of specific atoms based on user's demand. | 1 |
| 15:17, 11 March 2018 | Pbekpoints.tgz (file) | |
704 bytes | Qli (talk | contribs) | A python script to generate all kpoints coordinates from the line model KPOINTS | 1 |
| 15:19, 11 March 2018 | Pbeband.tgz (file) | |
964 bytes | Qli (talk | contribs) | A python script to extract the band data from standard PBE calculations for visualization. | 1 |
| 15:21, 11 March 2018 | Hsekpoints.tgz (file) | |
834 bytes | Qli (talk | contribs) | A python script to generate KPOINTS for HSE band calculations. It needs two file to be read: IBZKPT and KPOINTS_band KPOINTS_band is the line model KPOINTS in standard PBE calculations. | 1 |
| 15:23, 11 March 2018 | Hseband.tgz (file) | |
1 KB | Qli (talk | contribs) | A python script to extract the HSE-band data for visualization. You must put KPOINS_band and k_add file together with the calculation folder. | 1 |
| 15:26, 11 March 2018 | Dcenter.tgz (file) | |
686 bytes | Qli (talk | contribs) | A python script to calculate d band center. You can also use it to calculate s band center, p band center, and f band center. | 1 |
| 15:28, 11 March 2018 | Dos compare.tgz (file) | |
919 bytes | Qli (talk | contribs) | python dos_compare.py dos1.dat dos2.dat 10 10 means you want to compare the two dos from range [-10 eV, 10 eV] | 1 |
| 15:31, 11 March 2018 | Entropy.tar.tgz (file) | |
1 KB | Qli (talk | contribs) | A python script to calculate the entropy under specific temperature. This script will also calculate zero-point energy as a byproduct. | 2 |
| 16:16, 11 March 2018 | Example hse band.tgz (file) | |
412 KB | Qli (talk | contribs) | Si PBE and HSE-Band calculations and the results from python script. | 1 |
| 11:35, 12 March 2018 | Dire2cart.tgz (file) | |
1 KB | Qli (talk | contribs) | A python script to convert direct coordinates to Cartesian | 2 |
