[QE-users] Momentum matrix element in PBE+U

[Shivesh Sivakumar]

Hello users,

Is there a way to calculate the momentum matrix element in PBE+U on QE? I
encounter this error: 'Error in routine write_p_avg (1): write_p_avg not
working with LDA+U'. Is there a way to circumvent this on Quantum Espresso?

Best,
Shivesh Sivakumar
University of Washington
Seattle-WA, 98105
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[QE-users] nscf in super cell

[Fariba Islam]

I wrote the following code for nscf calculation of a silicon supercell. Why
do I get "c_bands:  2 eigenvalues not converged
 c_bands:  1 eigenvalues not converged" in my output file and the
calculation is not stopping

calculation = 'nscf'
restart_mode='from_scratch'
prefix = 'si_b'
outdir='./tmp/'
pseudo_dir='../pseudo/'
/

ibrav=2, celldm(1) = 20.8218,
nat=16, ntyp=1,
ecutwfc=40
ecutrho=160
noinv=.true.
nosym=.true.
occupations='smearing' , smearing='gaussian',degauss=0.005
/

conv_thr=1e-8
/
ATOMIC_SPECIES
 Si  28.0855  Si_ONCV_PBE-1.0.upf

ATOMIC_POSITIONS (alat)
Si 0.00   0.00   0.00
Si -0.374989   0.375011   0.375011
Si -0.25   0.25   0.00
Si -0.624989   0.625011   0.375011
Si 0.00   0.25   0.25
Si -0.374989   0.625011   0.625011
Si -0.25   0.50   0.25
Si -0.624989   0.875011   0.625011
Si -0.25   0.00   0.25
Si -0.624989   0.375011   0.625011
Si -0.50   0.25   0.25
Si -0.874989   0.625011   0.625011
Si -0.25   0.25   0.50
Si -0.624989   0.625011   0.875011
Si -0.50   0.50   0.50
Si -0.874989   0.875011   0.875011

K_POINTS {automatic}
12 12 12 0 0 0
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[QE-users] hybrid functional

[Fariba Islam]

Dear users,
Where can I learn more about hybrid functional? How to choose
different parameters? I am using ONCV pseudopotential. I got a band-gap of
1.5eV using HSE, is it normal?

Regards
Fariba Islam
Bangladesh University of Engineering and Technology
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[QE-users] hybrid functional

[Fariba Islam]

Dear users,
Where can I learn more about hybrid functional? How to choose
different parameters? I am using ONCV pseudopotential.

Regards
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[QE-users] (no subject)

[Malathe Khalil]

Greetings :
I am trying to use this function "BEEF-vdW"
I am following the link below for instructions
https://github.com/vossjo/ase-espresso/wiki

As per my understanding ase-espresso will generate the input file with the
custom espsite.py and as I know adding input_dft="BEEF-vdW" to the input
file will not help.
I need to know how to generate the input file with espsite.py or with
cubecutperiodic / pwlog2trajectory ?"

Thanks
Malathe
Khalifa University
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