[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
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu <http://www.max-centre.eu/>)
>> users mailing list users at lists.quantum-espresso.org <mailto:users at lists.quantum-espresso.org>
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> 
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216<efield.zip>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230322/6854151b/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 7248 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230322/6854151b/attachment.p7s>


More information about the users mailing list