[QE-developers] A problem about hse functional

[Paolo Giannozzi]

Please answer to the mailing list, not to me

On Mon, Apr 16, 2018 at 2:14 PM, cmu <shuyang1 at andrew.cmu.edu> wrote:

> Sorry for that ! I use 6.1.0-scalapack. And I run it using SBATCH:
>
>
>
> #!/bin/bash -l
>
> #SBATCH -p regular
>
> #SBATCH -A m3096
>
> #SBATCH -N 4
>
> #SBATCH -t 36:00:00
>
> #SBATCH -J scf
>
> #SBATCH -o my_job.o%j
>
>
>
> module load espresso/6.1.0-scalapack
>
> pw='pw.x'
>
>
>
> srun -n 96 $pw -in ./scf.in &> ./scf.out
>
>
>
> Best,
> Shuyang Yang
>
>
>
> *From: *Paolo Giannozzi <p.giannozzi at gmail.com>
> *Sent: *Sunday, April 15, 2018 2:53 PM
> *To: *General discussion list for Quantum ESPRESSO developers
> <developers at lists.quantum-espresso.org>
> *Cc: *Shuyang Yang <shuyang1 at andrew.cmu.edu>
> *Subject: *Re: [QE-developers] A problem about hse functional
>
>
>
> Hard to say without knowing 1) the QE version, and 2) how you launched
> your run
>
>
>
> On Sun, Apr 15, 2018 at 2:53 PM, Shuyang Yang <shuyang1 at andrew.cmu.edu>
> wrote:
>
> Hi,
>
> I am a first year PhD student. I have a problem when I use the hse
> functional to calculate EuS band structure in the scf step.
> The  scf.in is below
>
>  &control
>   title='scf',
>   calculation='scf',
> pseudo_dir='/home-research/shuyang/pseudo',
> prefix='eus',
>   outdir='./tmp',
>   tprnfor=.true.,
>   etot_conv_thr=0.0001,
>  /
>  &system
>   input_dft='hse',
>   nbnd = 24,
>   ecutwfc=60,
>  ecutfock=100,
>   ibrav=0,
>   nat=2,
>   ntyp=2,     starting_magnetization(1)=1,
>  /
>  &electrons
>   conv_thr=1.0e-10,
>   mixing_beta=0.7,
>  /
>  &ions
>  /
>  &cell
>  /
> ATOMIC_SPECIES
> Eu 151.964 Eu.pbe-tm-dc.UPF
> S 32.065 S.pbe-tm-gipaw-new-dc.UPF
> ATOMIC_POSITIONS crystal
> Eu  0     0     0
> S 0.5      0.5      0.5
> K_POINTS automatic
>   4 4 4 0 0 0
> CELL_PARAMETERS angstrom
> -0.00000000      2.985      2.985
> 2.985     -0.00000000      2.985
> 2.985      2.985      0.00000000
>
> But it reports :
> Error in routine mp_start_bands (1):
>      n. of band groups  must be equal to parent_nproc if 3D-FFTs are used.
> To remove that restriction, recompile without __USE_3D_FFT flag.
>
> How can I fix this ?
> Thanks so much !
>
> Best,
> Sunny
> _______________________________________________
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> developers at lists.quantum-espresso.org
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>
>
>
>
> --
>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> <https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g>
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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