From owner-chemistry@ccl.net Sun Apr 20 07:59:01 2014 From: "Abhishek Mishra mishralu*_*gmail.com" To: CCL Subject: CCL: VASP-NEB Convergence failure Message-Id: <-49942-140420075631-16397-FWHsQgjQQQredKzFaQQKUQ++server.ccl.net> X-Original-From: "Abhishek Mishra" Date: Sun, 20 Apr 2014 07:56:29 -0400 Sent to CCL by: "Abhishek Mishra" [mishralu..gmail.com] Dear All, In VASP- CI-NEB calculations, my middle image do not converge even two ionic iteration, it stops after 1-3 electronic steps Error EDDDAV: Call to ZHEGV failed. Returncode = 32 2 18. I have tried NEB calculations with 3, 5, 8, 12 images but all having same problem. I have tried ALGO normal, fast, veryfast, also played with AMIX and BMIX parameters. The problem is always middle image do not converge after 1-3 electronIc convergence and error is same as I mentioned. There is no sense of playing with potim value because even one ionic iterations is not achieved. My system is hydrogination of CO2 on surface. I have visualized all images in all cases and images looks OK. Any help will be highly appreciated. Many thanks, Dr. Abhishek Mishra From owner-chemistry@ccl.net Sun Apr 20 14:46:00 2014 From: "Kimberley Cousins kcousins{}csusb.edu" To: CCL Subject: CCL: VASP-NEB Convergence failure Message-Id: <-49943-140420144443-18050-bs+8ClcQAfJpzVS7Pz0OeA_-_server.ccl.net> X-Original-From: Kimberley Cousins Content-language: en-US Content-transfer-encoding: 7BIT Content-type: text/plain; CHARSET=US-ASCII Date: Sun, 20 Apr 2014 18:44:35 +0000 MIME-version: 1.0 Sent to CCL by: Kimberley Cousins [kcousins*_*csusb.edu] Hi Dr. Mishra I've found searching the VASP forum to be very helpful with similar problems (although I have not had this one) http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?3.1192 Free to sign up and search. Kimberley R. Cousins Professor of Chemistry California State University, San Bernardino kcousins|a|csusb.edu ________________________________________ > From: owner-chemistry+kcousins==csusb.edu|a|ccl.net [owner-chemistry+kcousins==csusb.edu|a|ccl.net] on behalf of Abhishek Mishra mishralu*_*gmail.com [owner-chemistry|a|ccl.net] Sent: Sunday, April 20, 2014 4:56 AM To: Kimberley Cousins Subject: CCL: VASP-NEB Convergence failure Sent to CCL by: "Abhishek Mishra" [mishralu..gmail.com] Dear All, In VASP- CI-NEB calculations, my middle image do not converge even two ionic iteration, it stops after 1-3 electronic steps Error EDDDAV: Call to ZHEGV failed. Returncode = 32 2 18. I have tried NEB calculations with 3, 5, 8, 12 images but all having same problem. I have tried ALGO normal, fast, veryfast, also played with AMIX and BMIX parameters. The problem is always middle image do not converge after 1-3 electronIc convergence and error is same as I mentioned. There is no sense of playing with potim value because even one ionic iterations is not achieved. My system is hydrogination of CO2 on surface. I have visualized all images in all cases and images looks OK. Any help will be highly appreciated. Many thanks, Dr. Abhishek Mishrahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sun Apr 20 16:06:01 2014 From: "Abhishek Kumar Mishra mishralu!^!gmail.com" To: CCL Subject: CCL: VASP-NEB Convergence failure Message-Id: <-49944-140420160457-19627-bjC6uj7NpIFy8q5EzADyIw=-=server.ccl.net> X-Original-From: "Abhishek Kumar Mishra" Date: Sun, 20 Apr 2014 16:04:56 -0400 Sent to CCL by: "Abhishek Kumar Mishra" [mishralu .. gmail.com] Dear Prof. Cousins, Thank you very much. yes, but unfortunately this website is having some problem in adding new users for registration from past few months and hence I am not able to post there. Anyway, Many thanks for your kind reply. Best regards, Abhishek > "Kimberley Cousins kcousins{}csusb.edu" wrote: > > Sent to CCL by: Kimberley Cousins [kcousins*_*csusb.edu] > Hi Dr. Mishra > > I've found searching the VASP forum to be very helpful with similar problems (although I have not had this one) > > http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?3.1192 > > Free to sign up and search. > > Kimberley R. Cousins > Professor of Chemistry > California State University, San Bernardino > kcousins|a|csusb.edu > > ________________________________________ > > From: owner-chemistry+kcousins==csusb.edu|a|ccl.net [owner- chemistry+kcousins==csusb.edu|a|ccl.net] on behalf of Abhishek Mishra mishralu*_*gmail.com [owner-chemistry|a|ccl.net] > Sent: Sunday, April 20, 2014 4:56 AM > To: Kimberley Cousins > Subject: CCL: VASP-NEB Convergence failure > > Sent to CCL by: "Abhishek Mishra" [mishralu..gmail.com] > Dear All, > In VASP- CI-NEB calculations, my middle image do not converge even two ionic iteration, it stops after > 1-3 electronic steps Error EDDDAV: Call to ZHEGV failed. Returncode = 32 2 18. I have tried NEB > calculations with 3, 5, 8, 12 images but all having same problem. I have tried ALGO normal, fast, > veryfast, also played with AMIX and BMIX parameters. The problem is always middle image do not > converge after 1-3 electronIc convergence and error is same as I mentioned. There is no sense of > playing with potim value because even one ionic iterations is not achieved. My system is hydrogination > of CO2 on surface. I have visualized all images in all cases and images looks OK. > Any help will be highly appreciated. > Many thanks, > Dr. Abhishek Mishrahttp://www.ccl.net/cgi- bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www. ccl.net/spammers.txt >