Hi. Reduce mixing factor to this error.
________________________________ From: Mouna Mesbahi <mouna.mesbahi at yahoo.fr> To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at> Sent: Monday, January 9, 2012 12:38 PM Subject: [Wien] (no subject) Hello ; I am running wien version?11 on a machine of type?dell N5010?, fortran compiler?pgf and math libraries gcc. I'm working on a spinel structure CuCrZrSe4 I solved the problem of R0 and RMT but now?I have a problem with it lapwup1as follows: Error in LAPW1 ? SELECT - no energy limits found for L = 0 ? SELECT - E-bottom-top E -200.00000 -200.00000 and scfup1 file is as follows: ???? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu1 : e__0001: OVERALL ENERGY PARAMETER IS 1.1000 ?????????? OVERALL BASIS IS SET ON ATOM Lapwai : E1_0001: E (1) = 1.1000 ????????????? APW + lo : E1_0001: E (1) = -4.1555 E (BOTTOM) = 7109 E (TOP) = 1202 ????????????? LOCAL ORBITAL So please how to solve this problem and thank you in advance cordially mouna Mesbahi _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120110/b71ec9ed/attachment.htm>
