[QE-users] Finite Homogeneous Electric Field relaxation

[Paolo Giannozzi]

It works for me (see attached)

Paolo

On 22/03/2023 09:49, Ortega Guerrero, Andres wrote:
> 	
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> 	
> 
> 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 
> <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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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