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

[Christoph Wolf]

The following example crashes with 1 k_point but works if you increase the
kpoints (tested on qe 6.2 with intel compiler)

&SYSTEM
ibrav=1,celldm(1)=20.00,ecutwfc=60, ecutrho=600,
occupations="fixed",
nat=2,ntyp=2,tot_charge=0.000000,
 noncolin=.true., lspinorb=.true.
starting_magnetization(1)=0.3, starting_magnetization(2)=0.0
    lda_plus_u=.true.
    lda_plus_u_kind=1
    Hubbard_U(2)=2.2
    Hubbard_J(2,2)=1.75
    Hubbard_J(2,1)=0.0
/
&ELECTRONS
mixing_beta=0.7,conv_thr=1D-9,diago_thr_init=1D-11,electron_maxstep=150
/
ATOMIC_SPECIES
O 15.999 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Fe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (angstrom)
Fe 0.0000 0.0000 0.0000
O  0.0000 0.0000 1.82000
K_POINTS (automatic)
 1 1 1 0 0 0


gives:

     iteration #  1     ecut=    60.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.00E-11,  avg # of iterations = 40.0

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (13):
     error while reading from file ".//SOC.hub1"
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

(the file SOC.hub1 is created but has 0 bytes).


now increasing the k points to 1 2 1 0 0 0 the calculation runs to end;

Note that the values above are a maybe a bit random as I was just trying to
figure out where the error comes from!

HTH,

Chris



On Sun, Feb 4, 2018 at 9:00 PM, Christoph Wolf <wolf.christoph at qns.science>
wrote:

> Dear all,
>
> sorry for the late response; the problem seems to be that I have specified
> only one k-point. The system complains about gamma tricks but not about a
> single k point (1 1 1 0 0 0), when I double the k points the files are
> properly written!
>
> Thanks for your help!
>
> Chris
>
> On Thu, Jan 25, 2018 at 8:01 PM, Christoph Wolf <
> wolf.christoph at qns.science> wrote:
>
>> 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
>>
>>
>
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
>


-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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