[Wien] (no subject)

[Hajar Nejati]

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>