<html><head><meta http-equiv="content-type" content="text/html; charset=us-ascii"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;">Dear Users, <div><br></div><div>I am interested in conducting a relax calculation while I am applying a finite homogeneous electric field </div><div>Like in this paper (<a href="https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602">https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602</a>)</div><div><br></div><div><div>&CONTROL</div><div> calculation = 'relax'</div><div> etot_conv_thr = 1.0000000000d-05</div><div> forc_conv_thr = 1.0000000000d-04</div><div> outdir = './out/'</div><div> prefix = 'mos2'</div><div> pseudo_dir = './pseudo/'</div><div> verbosity = 'high'</div><div> lelfield = .true.</div><div> nberrycyc = 4</div><div> lberry = .true.</div><div>/</div><div>&SYSTEM</div><div> ecutrho = 2.8000000000d+02</div><div> ecutwfc = 3.5000000000d+01</div><div> degauss = 0.01</div><div> ibrav = 0</div><div> nat = 6</div><div> nosym = .false.</div><div> ntyp = 2</div><div> occupations = 'fixed'</div><div> nbnd = 48</div><div>/</div><div>&ELECTRONS</div><div> conv_thr = 1.0000000000d-8</div><div> electron_maxstep = 500</div><div> mixing_beta = 2.0000000000d-01</div><div> efield_cart(1) = 0.0001</div><div> efield_cart(2) = 0.000</div><div> efield_cart(3) = 0.000</div><div>/</div><div>&IONS</div><div> ion_dynamics = 'damp'</div><div>/</div><div>ATOMIC_SPECIES</div><div>Mo 95.96 Mo_ONCV_PBE-1.0.oncvpsp.upf</div><div>S 32.065 s_pbe_v1.4.uspp.F.UPF</div><div>ATOMIC_POSITIONS (crystal)</div><div>Mo 0.6666666667 0.3333333333 0.7500000000</div><div>Mo 0.3333333333 0.6666666667 0.2500000000</div><div>S 0.3333333333 0.6666666667 0.6420675408</div><div>S 0.6666666667 0.3333333333 0.1420675408</div><div>S 0.3333333333 0.6666666667 0.8579324592</div><div>S 0.6666666667 0.3333333333 0.3579324592</div><div>K_POINTS automatic</div><div>13 13 3 0 0 0</div><div>CELL_PARAMETERS (angstrom)</div><div> -1.592059766 -2.757528403 -0.000000000</div><div> -1.592059766 2.757528403 -0.000000000</div><div> 0.000000000 0.000000000 -14.481261589</div></div><div><br></div><div>However I only manage to finish the first SCF ,</div><div>After that my simulations is stopped and I get these errors </div><div><br></div><div><div>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</div><div>Rank 33 [Thu Mar 9 16:14:39 2023] [c4-3c1s0n0] Fatal error in PMPI_Alltoall: Message truncated, error stack:</div><div>PMPI_Alltoall(884)..................: MPI_Alltoall(sbuf=0x155538b9d480, scount=41, MPI_DOUBLE_COMPLEX, rbuf=0x155531afa4c0, rcount=41, MPI_DOUBLE_COMPLEX, comm=0xc4000000) failed</div><div>MPIR_Alltoall_impl(716).............:</div><div>MPIDI_CRAY_ugni_alltoall(377).......:</div><div>MPIC_Irecv(785).....................:</div><div>MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 688 bytes received but buffer size is 656</div><div>Rank 43 [Thu Mar 9 16:14:39 2023] [c4-3c1s0n1] Fatal error in PMPI_Alltoall: Message truncated, error stack:</div><div>PMPI_Alltoall(884)..................: MPI_Alltoall(sbuf=0x1555397b6280, scount=35, MPI_DOUBLE_COMPLEX, rbuf=0x1555342f92c0, rcount=35, MPI_DOUBLE_COMPLEX, comm=0xc4000000) failed</div><div>MPIR_Alltoall_impl(716).............:</div><div>MPIDI_CRAY_ugni_alltoall(377).......:</div><div>MPIC_Irecv(785).....................:</div><div>MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 592 bytes received but buffer size is 560</div><div>Rank 14 [Thu Mar 9 16:14:39 2023] [c4-3c0s15n3] Fatal error in PMPI_Alltoall: Message truncated, error stack:</div><div>PMPI_Alltoall(884)..................: MPI_Alltoall(sbuf=0x15553f1f3c80, scount=47, MPI_DOUBLE_COMPLEX, rbuf=0x15552a2c8d00, rcount=47, MPI_DOUBLE_COMPLEX, comm=0xc4000000) failed</div><div>MPIR_Alltoall_impl(716).............:</div><div>MPIDI_CRAY_ugni_alltoall(377).......:</div><div>MPIC_Irecv(785).....................:</div><div>MPIDI_CH3U_Request_unpack_uebuf(595): Message truncated; 784 bytes received but buffer size is 752</div></div><div><br></div><div>I was wondering if you could give me advice of how to fix this, or if there is an issue in my input</div><div><br></div><div>Best</div><div><br></div><div>Andres Ortega-Guerrero</div><div><br></div><div><br></div><div><br></div></body></html>