From jarek at elrond.chem.uni.wroc.pl Wed Jan 30 11:23:42 2002 From: jarek at elrond.chem.uni.wroc.pl (jarek at elrond.chem.uni.wroc.pl) Date: Wed, 30 Jan 2002 11:23:42 +0100 (CET) Subject: [CPMD-list] Goedecker-type pseudopotentials Message-ID: Dear CPMD Community, have you got any idea how to obtain the programs for generating / adjusting Goedecker-type pseudopotential parameters? It seems this is the advisable thing to do when changing from LDA to GGA functionals. With regards, Jaroslaw Panek Faculty of Chemistry, University of Wroclaw, Poland From manh.nguyen at materials.oxford.ac.uk Thu Jan 31 09:50:11 2002 From: manh.nguyen at materials.oxford.ac.uk (Manh Nguyen) Date: Thu, 31 Jan 2002 08:50:11 +0000 (GMT) Subject: [CPMD-list] Error on HP compilation Message-ID: Dear users, I compile the CPMD (version 3.5) package on our workstation with HP Fortran 90 for HP-UX 10.20/11.x. I have noticed the following error message: ------------------------------------------------------------------------- ...... trim(converged),abs(eigenvect(iter,i)),').' ^ Error 220 at (434:./lanc_phon_p.F) : This entity has not been given a type ------------------------------------------------------------------------- Have you ever encountered similar problem with type of trim(converged)? Thank you in advance for any comment/suggestion. Yours sincerely, Duc. ********************************************************************* Dr. Duc Nguyen-Manh Materials Modelling Laboratory Phone: 44 (0) 1865 283 326 Fax : 44 (0) 1865 273 764 Office: Room 30.23 Phone: 44 (0) 1865 273 672 Holder Building Department of Materials, Fax: 44 (0) 1865 273 789 Oxford University, Oxford, Parks Road, OX1 3PH, UK. Email:manh.nguyen at materials.ox.ac.uk **********************************************************************