[QE-users] NEB under lelfield

[Masahito YOSHINO]

Dear all,

I am using QE version 7.3.1 on an Ubuntu 22.04 environment. I am also using Intel oneAPI for the compiler, MPI, etc.

I am performing neb.x calculations under a homogeneous finite electric field based on the modern theory of polarization (lelfield = .true.).

When calculating images one at a time using commands like “mpirun -np 16 -inp xxxxx.in > xxxxx.out”, the calculation proceeds without issues. However, when calculating images simultaneously using commands like “mpirun -np 48 -ni 3 -inp xxxxx.in > xxxxx.out”, the following problem occurs.

Below is an excerpt from PW.out in image1 ,




.....

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 13805 PWs)   bands (ev):

   -46.0910 -46.0650 -45.9979 -45.9869 -45.9276 -45.9010 -45.8950 -45.8401

   -22.7314 -22.6129 -22.6032 -22.5686 -22.5587 -22.5497 -22.5272 -22.5158

.....

     8.8268   8.9163   8.9827   9.3431   9.4554   9.4892   9.5100   9.5884

     highest occupied level (ev):     9.5884

!    total energy              =   -2303.12093350 Ry

     estimated scf accuracy    <       0.00000735 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -624.09930643 Ry

     hartree contribution      =     489.01939044 Ry

     xc contribution           =    -463.47927866 Ry

     ewald contribution        =   -1696.38943348 Ry

     convergence has been achieved in  11 iterations

     Writing all to output data dir xxxxx/xxx_1/xxx.save/ :

     XML data file, charge density, pseudopotentials, collected wavefunctions

     negative rho (up, down):  5.389E-01 0.000E+00

 OH BOY -2086101920

 OH BOY -1107549545

 OH BOY   189234244

 OH BOY -1106211815

 OH BOY -1813111808

 OH BOY -1114285954

.....




Reviewing the source code, it appears there may be issues with the values in `aux_rcv_ind(ig,iproc)` or `aux_g_mpi_ind(ig,mpime+1)` within `forces_bp_efield.f90`, but I couldn't understand it further.




I would appreciate your advice on this issue.

Masahito YOSHINO

JAPAN
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