As described in section "4.5.6 Orbital potentials" on page 47 in the
WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], non-magnetic
LDA+U calculations must be done spin-polarized (runsp_c_lapw -orb).
It looks like you ran "x orb" instead of "x orb -up" (or "x orb -dn")
for a spin polarized calculation.
On 6/1/2015 9:07 AM, Soumen Bag wrote:
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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