[Wannier] (no subject)

r zh rzhao51 at yahoo.com
Thu May 5 13:07:19 CEST 2016


 Dear Wannier professors:  I happend the followed questions or errors when I calculate the band structure of CdSe which include 8 atoms.I'm starting use WANNIER90 to get bandstructure of any systems,so I do'nt kown how to solve it ,can you help?Thanks in advnce.sincerelyranwannier90.wout :
'''      0     0.128E+05     0.0000000000    12835.6579533556       1.44  <-- CONV
        O_D=  10292.2348039 O_OD=   2372.0187820 O_TOT=  12835.6579534 <-- SPRD
 ------------------------------------------------------------------------------
 Cycle:      1
 wann_main: ZHEEV in internal_new_u_and_m failed, info=           65
            trying Schur decomposition instead
 wann_main: SCHUR failed, info=           66
 Exiting.......
 wann_main: problem computing schur form 1'''
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