From owner-chemistry@ccl.net Sat Nov 12 14:05:00 2016 From: "Gilles Frapper gilles.frapper**univ-poitiers.fr" To: CCL Subject: CCL: Structure Prediction with USPEX code (11-13 jan. 2017, Poitiers) Message-Id: <-52491-161112132018-30321-w7RyEMaYdOsAaLg5KAa0Bw%%server.ccl.net> X-Original-From: "Gilles Frapper" Date: Sat, 12 Nov 2016 13:20:17 -0500 Sent to CCL by: "Gilles Frapper" [gilles.frapper##univ-poitiers.fr] Dear colleagues, We are delighted to announce the 12th USPEX workshop (11-13 jan. 2017) to be held in: Poitiers (France), and organized jointly by Prof. Artem R. Oganov and myself. Please visit the workshop website with the preliminary program and all practical details at: https://sites.google.com/site/dnnsm2017/ Please register for the workshop on that site at your earliest convenience. We will be happy to help users with their research problems, and there will be ample opportunities for USPEX users to give talks about their research. Best regards, Gilles Frapper DN-NSM 2017: Discovery of Novel Nanoparticules, Surfaces and bulk Materials (11-13 january 2017 ) 12th USPEX workshop / hands-on tutorials on USPEX beginners & users / poster and oral presentations / round table / Friendly atmosphere (see DN-NSM 2011, 2015!) Social events "places&moments (also) to make sciences!" - wines tasting / http://www.ampelidae.com/en - Poitiers la Mdivale visit ; http://www.ot-poitiers.fr/accueil/decouvrir/histoiredepoitiers.aspx - apro-band, cuisine franaise, ... - surprises... Pr. Gilles Frapper Groupe Modlisation en Chimie Quantique / Applied quantum chemistry group Equipe "Catalyse et Milieux non conventionnels E4 Institut de Chimie des Milieux et Matriaux de Poitiers IC2MP UMR 7285 CNRS - Universit de Poitiers Bt B27 4, rue Michel Brunet - TSA 51106 86073 POITIERS CEDEX 9, FRANCE From owner-chemistry@ccl.net Sat Nov 12 17:34:00 2016 From: "Thomas Manz thomasamanz]-[gmail.com" To: CCL Subject: CCL:G: generating and processing electron density files for CP2K, GPAW, SIESTA, etc. Message-Id: <-52492-161112173147-20902-Yw+nQAUKOdtmrItZdpUxyw++server.ccl.net> X-Original-From: Thomas Manz Content-Type: multipart/alternative; boundary=001a1147b374be9eba0541222bc1 Date: Sat, 12 Nov 2016 15:31:41 -0700 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz#gmail.com] --001a1147b374be9eba0541222bc1 Content-Type: text/plain; charset=UTF-8 Dear colleagues, I would like to solicit your help in checking the workability of the latest Chargemol version (ddec.sourceforge.net) for performing DDEC6 atomic population analysis. My research group routinely uses the VASP 5 and Gaussian 09 codes, so we know it is reading and processing the VASP 5 (AECCAR0, AECCAR2, CHG, & POTCAR) and Gaussian 09 (.wfx) files correctly. Where I need help is in checking to make sure the code is successfully processing files for other software codes such as CP2K, GPAW, SIESTA, etc. If you are able to run those data successfully with Chargemol code, it would be extremely helpful to fellow users if you could send me a summary of how you prepared and processed those data. Then I will add brief instructions to the users manual for the benefit of other users. In particular, I am unsure which of those codes are generating cube files in units of angstroms and which are generating them in atomic units (bohrs). Recently, I added option to the Chargemol code that allows to specify in job_control.txt which type of units to use in reading the cube file. But, since I do not presently use those quantum chemistry codes, I have to rely on users to provide information about the format of those cube files. Whatever clarity you can provide about how to generate and process those data files would be appreciated. Sincerest thanks, Tom Manz --001a1147b374be9eba0541222bc1 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear colleagues,

I would like to solici= t your help in checking the workability of the latest Chargemol version (ddec.sourceforge.net) for perform= ing DDEC6 atomic population analysis. My research group routinely uses the = VASP 5 and Gaussian 09 codes, so we know it is reading and processing the V= ASP 5 (AECCAR0, AECCAR2, CHG, & POTCAR) and Gaussian 09 (.wfx) files co= rrectly.

Where I need help is in checking to make = sure the code is successfully processing files for other software codes suc= h as CP2K, GPAW, SIESTA, etc. If you are able to run those data successfull= y with Chargemol code, it would be extremely helpful to fellow users if you= could send me a summary of how you prepared and processed those data. Then= I will add brief instructions to the users manual for the benefit of other= users.

In particular, I am unsure which of those = codes are generating cube files in units of angstroms and which are generat= ing them in atomic units (bohrs). Recently, I added option to the Chargemol= code that allows to specify in job_control.txt which type of units to use = in reading the cube file. But, since I do not presently use those quantum c= hemistry codes, I have to rely on users to provide information about the fo= rmat of those cube files.

Whatever clarity you can= provide about how to generate and process those data files would be apprec= iated.

Sincerest thanks,

<= div>Tom Manz
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