[QE-developers] A problem about hse functional

[cmu]

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
Sent: Sunday, April 15, 2018 2:53 PM
To: General discussion list for Quantum ESPRESSO developers
Cc: Shuyang Yang
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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-- 
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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