[Wien] LDA-U error for SrVO3 during orb

Soumen Bag soumenkrbag at gmail.com
Mon Jun 1 17:07:43 CEST 2015


Dear Wien2k experts,

I want to do LDA-U  non magnetic calculation for SrVO3 using *LSDA*
correlation function. I am getting following error during "*ord*"
execution.

=====================
*end-of-file during read*, unit 10, file ~/SRVO/SRVO3.dmat
=====================


i used following *case.inorb* file
=================================
  1  1  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  2 1 2                          iatom nlorb, lorb
  0                              nsic 0..AFM, 1..SIC, 2..HFM
   3.5 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
==================================
any help will be appreciated.

Thanks,

*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*
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