[Wien] (no subject)

Mouna Mesbahi mouna.mesbahi at yahoo.fr
Mon Jan 9 11:31:57 CET 2012


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
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