[QE-users] Finite Homogeneous Electric Field relaxation
Ortega Guerrero, Andres
Andres.Ortega-Guerrero at empa.ch
Wed Mar 22 16:27:41 CET 2023
Dear Paolo,
Thank you for your response,
I was wondering if is QE using internally CPMD.
I am using Piz-Daint QE, and I get this error
Could someone tell me why I get this error?
Is it because QE is calling CPMD for this, and I dont have access to CPMD?
Best
Andres
> On 22 Mar 2023, at 16:20, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
>
> It works for me (see attached)
>
> Paolo
>
> On 22/03/2023 09:49, Ortega Guerrero, Andres wrote:
>>
>> You don't often get email from andres.ortega-guerrero at empa.ch <mailto:andres.ortega-guerrero at empa.ch>. Learn why this is important <https://aka.ms/LearnAboutSenderIdentification>
>>
>> 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<efield.zip>
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