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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