[QE-users] Fwd: error with qe 6.5

[José Carlos Conesa Cegarra]

Dear all,

Even decreasing ecutwfc by two orders of magnitude the error remains the 
same. The PBE pseudopotentials are those included in

https://www.materialscloud.org/discover/sssp/table/

Please help.

-------- Mensaje reenviado --------
Asunto: 	[QE-users] error with qe 6.5
Fecha: 	Fri, 12 Feb 2021 13:49:24 +0100
De: 	José Carlos Conesa Cegarra <jcconesa at icp.csic.es>
Responder a: 	Quantum ESPRESSO users Forum 
<users at lists.quantum-espresso.org>
Para: 	Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>



Dear all,

I have found (several times) this error with qe-6.5:

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine allocate_fft (1):
      wrong ngm
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

The input file is attached. Please help

-- 
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Phone +34 915854766



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&CONTROL
   calculation='scf'
   title='CoGeSnN4_U'
   restart_mode='from_scratch'
   outdir='./tmp'
   etot_conv_thr=1.0D-5
   pseudo_dir='../..'
/
&SYSTEM
   space_group=148, rhombohedral=.TRUE.
   A=8.6856, B=8.6856, C=8.6856
   cosAB=-0.0021014, cosAC=-0.0021014, cosBC=-0.0021014
   nat=19, ntyp=4
   starting_magnetization(1)=1, nspin=2
   ecutwfc=1.0D-6
   occupations='tetrahedra_opt'
   lda_plus_u=.TRUE.,Hubbard_U(1)=0.01,Hubbard_U(2)=0.01
/
&ELECTRONS
/
ATOMIC_SPECIES
Co  59.0 Co_pbe_v1.2.uspp.F.UPF
N   14.0 N.pbe.theos.UPF
Ge  74.0 Ge.pbe-dn-kjpaw_psl.1.0.0.UPF
Sn 120.0 Sn_pbe_v1.uspp.F.UPF

ATOMIC_POSITIONS crystal_sg
Co      0.00000    0.00000    0.00000
N      -0.48261   -0.26780   -0.99868
N      -0.51739   -0.00132   -0.73220
N      -0.98743   -0.98331   -0.77013
N      -0.01257   -0.22987   -0.01669
N      -0.76645   -0.47954   -0.49898
N      -0.23355   -0.50102   -0.52046
N      -0.26651   -0.76957   -0.25152
N      -0.73349   -0.74848   -0.23043
N      -0.51528   -0.73873   -0.01378
N      -0.48472   -0.98622   -0.26127
N      -0.23402   -0.23402   -0.23402
Ge     -0.00192   -0.24449   -0.24922
Ge     -0.99808   -0.75078   -0.75551
Ge     -0.49517   -0.50483    0.00000
Ge     -0.75545   -0.24455   -0.50000
Sn     -0.37211   -0.87601   -0.87826
Sn     -0.24982   -0.75018   -0.50000
Sn     -0.37214   -0.37214   -0.37214

K_POINTS automatic
6 6 6  0 0 0
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