[Pw_forum] HSE with USPP

[Paolo Giannozzi]

There is actually a stupid bug in the computation of the maximum number of
plane waves (only for hybrid functionals and ultrasoft PPs). Please replace
routine exx_n_plane_waves in file PW/src/exx.f90 with the attached one,
report if it doesn't work

Paolo

On Wed, Jul 1, 2015 at 9:52 PM, Xiaoming Wang <xw213 at rci.rutgers.edu> wrote:

> Hello qe users and developers,
>
>
>
> I am trying the new feature as in QE-5.2.0, which implement USPP with
> hybrid functional calculations. However, as for my calculations, I found
> errors in output which depend on number of cores I used.  The error reads “
> Error in routine gk_sort (1):  array gk out-of-bounds” when I use 16 cores
> as ‘mpirun –np 16 pw.x’, but it works for 4 cores. However, for NCPP, I
> found no such problems, at least for my system. Does anyone know what the
> problem is? And the following is my input:
>
>
> ----------------------------------------------------------------------------------------------------------
>
> &control
>
>     calculation = 'scf'
>
>     restart_mode='from_scratch',
>
>     prefix='bp',
>
>     tstress = .true.
>
>     tprnfor = .true.
>
>     etot_conv_thr = 1.0D-6
>
>     forc_conv_thr = 1.0D-4
>
>     pseudo_dir = ' /pseudo',
>
>     outdir='./tmp'
>
>     wf_collect=.true.
>
> /
>
> &system
>
>     ibrav=8
>
>     a=3.33826
>
>     b=4.59076
>
>     c=13.0
>
>     nat=4
>
>     ntyp=1
>
>     ecutwfc=30
>
>     ecutrho=200
>
>     occupations='fixed'
>
>     nosym=.true.
>
>     noinv = .true.
>
>     input_dft = 'HSE'
>
>     nqx1=5, nqx2=4, nqx3=1
>
> /
>
> &electrons
>
>     diagonalization='david'
>
>     mixing_mode = 'plain'
>
>     mixing_beta = 0.7
>
>     conv_thr =  1.0d-8
>
> /
>
> ATOMIC_SPECIES
>
> P  30.9738  p_pbe_v1.uspp.F.UPF
>
> K_POINTS automatic
>
> 10 8 1 0 0 0
>
> ATOMIC_POSITIONS (crystal)
>
> P       0.500000      0.914274      0.002447
>
> P       0.000000      0.585727      0.002447
>
> P       0.000000      0.414273      0.167618
>
> P       0.500000      0.085726      0.167617
>
>
> ---------------------------------------------------------------------------------------------------------------------
>
>
>
> Best,
>
>
>
> Xiaoming Wang
>
>
>
> IAMDN, Rutgers
>
> _______________________________________________
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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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