[Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

[Christoph Wolf]

Dear all,

I am trying to perform a calculation with SOC/Noncolin and hubbard_u,
however the calculation fails after the first iteration of the SCF cycle
with an i/o error and complains about the missing prefix.hub1 file, which
is, indeed, empty; The calculation works without hubbard_U or without
noncolin (only LSDA) but not both.

Is this not implemented or does the error lie on my side?

&SYSTEM
ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
starting_magnetization(1)=1,occupations="fixed",
nat=2,ntyp=2,tot_charge=0.000000,
lda_plus_U=.true.,Hubbard_U(1)=5,  lda_plus_U_kind=1, noncolin=.true.,
lspinorb=.true.
/

pseudos are from the PSLibrary 1.0.0 and it is an FeO dimer in a box

Any help is greatly appreciated!

Best,
Chris
-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180125/1c1e6624/attachment.html>