[QE-users] Finite Homogeneous Electric Field relaxation

[Ortega Guerrero, Andres]

Dear Users, 

I am interested in conducting a relax calculation while I am applying a finite homogeneous electric field 
Like in this paper (https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602)

&CONTROL
  calculation = 'relax'
  etot_conv_thr =   1.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir = './out/'
  prefix = 'mos2'
  pseudo_dir = './pseudo/'
  verbosity = 'high'
  lelfield = .true.
  nberrycyc = 4
  lberry = .true.
/
&SYSTEM
  ecutrho =   2.8000000000d+02
  ecutwfc =   3.5000000000d+01
  degauss = 0.01
  ibrav = 0
  nat = 6
  nosym = .false.
  ntyp = 2
  occupations = 'fixed'
  nbnd = 48
/
&ELECTRONS
  conv_thr =   1.0000000000d-8
  electron_maxstep = 500
  mixing_beta =   2.0000000000d-01
  efield_cart(1) = 0.0001
  efield_cart(2) = 0.000
  efield_cart(3) = 0.000
/
&IONS
  ion_dynamics = 'damp'
/
ATOMIC_SPECIES
Mo     95.96 Mo_ONCV_PBE-1.0.oncvpsp.upf
S      32.065 s_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS (crystal)
Mo            0.6666666667        0.3333333333        0.7500000000
Mo            0.3333333333        0.6666666667        0.2500000000
S             0.3333333333        0.6666666667        0.6420675408
S             0.6666666667        0.3333333333        0.1420675408
S             0.3333333333        0.6666666667        0.8579324592
S             0.6666666667        0.3333333333        0.3579324592
K_POINTS automatic
13 13 3 0 0 0
CELL_PARAMETERS (angstrom)
  -1.592059766  -2.757528403  -0.000000000
  -1.592059766   2.757528403  -0.000000000
   0.000000000   0.000000000 -14.481261589

However I only manage to finish the first SCF ,
After that my simulations is stopped and I get these errors 

WARNING: Only users belonging to group cpmd with a valid CPMD license are allowed to access CPMD/4.3-CrayIntel-21.09 executables and library files
Rank 33 [Thu Mar  9 16:14:39 2023] [c4-3c1s0n0] Fatal error in PMPI_Alltoall: Message truncated, error stack:
PMPI_Alltoall(884)..................: MPI_Alltoall(sbuf=0x155538b9d480, scount=41, MPI_DOUBLE_COMPLEX, rbuf=0x155531afa4c0, rcount=41, MPI_DOUBLE_COMPLEX, comm=0xc4000000) failed
MPIR_Alltoall_impl(716).............:
MPIDI_CRAY_ugni_alltoall(377).......:
MPIC_Irecv(785).....................:
MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 688 bytes received but buffer size is 656
Rank 43 [Thu Mar  9 16:14:39 2023] [c4-3c1s0n1] Fatal error in PMPI_Alltoall: Message truncated, error stack:
PMPI_Alltoall(884)..................: MPI_Alltoall(sbuf=0x1555397b6280, scount=35, MPI_DOUBLE_COMPLEX, rbuf=0x1555342f92c0, rcount=35, MPI_DOUBLE_COMPLEX, comm=0xc4000000) failed
MPIR_Alltoall_impl(716).............:
MPIDI_CRAY_ugni_alltoall(377).......:
MPIC_Irecv(785).....................:
MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 592 bytes received but buffer size is 560
Rank 14 [Thu Mar  9 16:14:39 2023] [c4-3c0s15n3] Fatal error in PMPI_Alltoall: Message truncated, error stack:
PMPI_Alltoall(884)..................: MPI_Alltoall(sbuf=0x15553f1f3c80, scount=47, MPI_DOUBLE_COMPLEX, rbuf=0x15552a2c8d00, rcount=47, MPI_DOUBLE_COMPLEX, comm=0xc4000000) failed
MPIR_Alltoall_impl(716).............:
MPIDI_CRAY_ugni_alltoall(377).......:
MPIC_Irecv(785).....................:
MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 784 bytes received but buffer size is 752

I was wondering if you could give me advice of how to fix this, or if there is an issue in my input

Best

Andres Ortega-Guerrero



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