[Pw_forum] LDA+U+spin-orbit coupling?

[E. H. Smith]

When I add that line I get the error

 from  read_namelists  : error #        19

      reading namelist system


For reference, here is my input.scf :


&SYSTEM
ibrav=0,
celldm(1)=7.257709698d0,nat=7,ntyp=3,
ecutwfc=150,ecutrho=450,
occupations='fixed'
starting_magnetization(2) = 1
lda_plus_u=.TRUE.
lda_plus_u_kind=1,
occupations='smearing', smearing='cold', degauss=0.02
Hubbard_U(2)=4.5,
lspinorb=.true.,
noncolin=.true.,
/
&ELECTRONS
conv_thr=1.0D-8,
mixing_mode='plain',
mixing_beta=0.7,
diagonalization='cg',
/
ATOMIC_SPECIES
 Ca 40.078 ca_pbesol_v1.uspp.F.UPF
 Ru 101.07 ru_pbesol_v1.2.uspp.F.UPF
 O  15.999 o_pbesol_v1.2.uspp.F.UPF

ATOMIC_POSITIONS
Ca 0.352793    0.352792    0.705551
Ca 0.647207    0.647208    0.294449
Ru 0.000000    0.000000    0.000000
O  0.000000    0.500000    0.000000
O  0.500000    0.000000    0.000000
O  0.169654    0.169654    0.339155
O  0.830346    0.830346    0.660845

K_POINTS automatic
 6 6 6 0 0 0

CELL_PARAMETERS cubic
1.000000    -0.000108   -0.000048
-0.000108   1.000000    -0.000048
-0.499910   -0.499910   1.554608


Thank you,
Eva

On Tue, Sep 1, 2015 at 2:08 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> I think you have to specify "lda_plus_u_kind=1"
>
> Paolo
>
> On Tue, Sep 1, 2015 at 12:33 AM, E. H. Smith <ehs73 at cornell.edu> wrote:
>
>> Dear all,
>>
>> I have been trying to do computations on a system with both a Hubbard U
>> and spin-orbit coupling. However, when I set
>>
>> lda_plus_u=.TRUE.
>>
>> Hubbard_U(2)=4.5,
>>
>> lspinorb=.true.,
>>
>> noncolin=.true.,
>>
>>
>> I get the following error:
>>
>>      from vhpsi : error #         1
>>
>>      nstart<>counter
>>
>> I found an old thread on the forum from 2010 describing the same problem.
>>
>> http://qe-forge.org/pipermail/pw_forum/2010-May/091318.html
>>
>> At the time, LDA+U+spin orbit coupling was not supported. Is this still
>> the case?
>>
>> Thanks in advance,
>> Eva Smith
>>
>> _______________________________________________
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>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
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>
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