2
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I'm trying to tracking the state density of a system using Quantum Espresso by running this input file:

&system
    ibrav=4, celldm(1) =10.410909236, 
    nat=20, ntyp=1,
    ecutwfc=2.50000e+01
    ecutrho=2.25000e+02
    nbnd=84
/
&electrons
    conv_thr=1.00000e-06
/
ATOMIC_SPECIES
Si     28.08550  Si.pbe-n-rrkjus_psl.1.0.0.UPF
Ca     40.07800  Ca.pbe-spn-rrkjus_psl.1.0.0.UPF
P      30.97376  P.pbe-n-rrkjus_psl.1.0.0.UPF
O      15.99940  O.pbe-n-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS (alat)
Si            0.0000000000        0.0000000000       -0.0157540426
O             0.3299136474        0.0545324986        0.0595401725
O             0.9454675014        0.2753811489        0.0595401725
O             0.7246188511        0.6700863526        0.0595401725
P             0.6666670000        0.3333330000        0.0987976560
O             0.6666670000        0.3333330000        0.2113501434
Ca            0.6666670000        0.3333330000        0.3706146451
O             0.1992673103       -0.1108239995        0.4380418511
O             1.1108239995        0.3100913098        0.4380418511
O             0.6899086902        0.8007326897        0.4380418511
Si           -0.0000000000       -0.0000000000        0.5320360071
O             0.2891646956        0.3289811702        0.6093561073
O             0.0398164747        0.7108353044        0.6093561073
O             0.6710188298        0.9601835253        0.6093561073
P             0.3333330000        0.6666670000        0.6406709519
O             0.3333330000        0.6666670000        0.7561974923
P             0.3333330000        0.6666670000        0.8748653332
O             0.2739498732        0.3264620877        0.9034691403
O             0.0525122146        0.7260501268        0.9034691403
O             0.6735379123        0.9474877854        0.9034691403
K_POINTS {crystal_b}
12
20 !Gamma
20 !M
20 !K
20 !Gamma
20 !A
20 !L
20 !H
0  !A
20 !L
0  !M
20 !K

However, I get this error message:

[[49511,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:

Module: OpenFabrics (openib)
  Host: quantum2

Another transport will be used instead, although this may result in
lower performance.

NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------

     Program BANDS v.6.5 starts on  5Sep2023 at 15:16:19 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI & OpenMP), running on      32 processor cores
     Number of MPI processes:                 1
     Threads/MPI process:                    32

     MPI processes distributed on     1 nodes

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine bands (1):
     reading bands namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------

Can anyone help me to know what I did wrong in the input file?

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3
  • $\begingroup$ This is all but unreadable - could you try to format it a bit better please? $\endgroup$
    – Ian Bush
    Sep 5, 2023 at 18:26
  • $\begingroup$ Welcome to the site! In the future, you can code blocks (three backticks ` enclosing the content) to format code or program input/output files. $\endgroup$
    – Tyberius
    Sep 5, 2023 at 18:51
  • $\begingroup$ The input file you attached is for an scf (pw.x) calculation. The error output you received is for a pp (bands.x) calculation. So, I guess you are using incorrect input to your bands.x run or you are incorrectly executing your scf (pw.x) run. Could you add how you executed the program and what is your goal? $\endgroup$ Sep 6, 2023 at 7:53

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