# Error while doing a band structure calculation in Quantum ESPRESSO

I have been using BURAI GUI of Quantum ESPRESSO to calculate the optical properties of ZnSe quantum dots. But first I wanted to calculate the electronic band structure. After running the calculation for about 14 hours it stopped after giving me an error:

     Band Structure Calculation
Davidson diagonalization with overlap

job aborted:
[ranks] message

[0-1] terminated

[2] application aborted
aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 2

[3-5] terminated

[6] application aborted
aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 6

[7] application aborted
aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 7

---- error analysis -----

[2,6-7] on LAPTOP-D99BJJO0
C:\Users\aman\Desktop\quantum-espresso\BURAI1.3_Windows\exec.WIN\qe\pw.exe aborted the job. abort code 1

---- error analysis -----


Can anyone tell me what is wrong or how to fix this? I was able to do geometrical optimization and a DOS calculation.

My input file(this might be a bit different as this is the input file from BURAI, not from QE directly)-

    &CONTROL
calculation = "bands"
max_seconds =  8.64000e+04
pseudo_dir  = "C:\Users\aman\.burai\.pseudopot"
/

&SYSTEM
a           =  1.38539e+01
degauss     =  1.00000e-02
ecutrho     =  2.25000e+02
ecutwfc     =  2.50000e+01
ibrav       = 1
nat         = 35
nbnd        = 205
ntyp        = 3
occupations = "fixed"
smearing    = "gaussian"
/

&ELECTRONS
conv_thr         =  1.00000e-06
electron_maxstep = 200
mixing_beta      =  7.00000e-01
startingpot      = "atomic"
startingwfc      = "atomic+random"
/

&BANDS
lsym           = .FALSE.
spin_component = 1
/

K_POINTS {tpiba_b}
8
gG     20
X      20
M      20
gG     20
R      20
X      0
M      20
R      0

ATOMIC_SPECIES
Zn     65.39000  Zn.pbe-van.UPF
Se     78.96000  Se.pbe-n-rrkjus_psl.1.0.0.UPF
H       1.00794  H.pbe-rrkjus.UPF

ATOMIC_POSITIONS {angstrom}
Zn      7.163261   4.238903   4.269576
Zn      4.098923   7.142674   4.266389
Zn      4.251441   4.142784   6.677999
Zn      6.772594   4.312273   9.468335
Zn      6.711942   9.927994   4.413864
Zn      4.074000   6.686714   9.384117
Zn      9.711028   7.060839   4.380449
Zn      4.123915   9.621282   6.871968
Zn      9.802880   4.533673   6.968794
Zn      6.811607   7.039975   6.828522
Zn      7.213981   9.437939   9.452860
Zn      9.671655   6.980556   9.595348
Zn      9.644155   9.767095   6.949495
Se      2.674419   5.363344   7.968798
Se      5.568922   5.631792   5.397009
Se      8.599831   2.982074   5.664459
Se      8.523926   5.617993   2.918637
Se      2.568839   8.343381   5.616192
Se      5.601950   2.756033   8.079685
Se      5.356403   8.655122   2.951817
Se     11.285098   5.885554   5.704442
Se      5.360005  11.318916   5.769611
Se      5.319372   5.438183  10.936395
Se     11.090146   8.423789   8.311434
Se      8.352068  11.199162   8.322822
Se      8.400265   8.246833  11.137928
Se      8.212143   5.736209   8.210370
Se      8.206366   8.472694   5.570807
Se      5.427197   8.328031   8.325510
H       8.614600   5.593236   1.385394
H       5.309050   8.780542   1.421566
H       5.223669   5.383100  12.468543
H       9.110515   7.511909  12.284688
H       9.018497  12.402696   7.639490
H       8.712796   1.451241   5.722105

• Almost certainly no, nobody will be able to tell you what went wrong with this output. This is just the program telling you it is having to stop because an unrecoverable error occurred, it probably says nothing at all about what went wrong - unless "error 1" has a meaning. Is there no other output reporting an error by the code? Jun 12, 2021 at 8:00
• It also said something about not being able to import wfc8 file. And I actually thought that there was something wrong with my environment and provided this, would my input file help? Jun 12, 2021 at 8:38
• Edit the question to show the error message relating to the wfc8, that is the thing that might allow a Quantum Espresso user to help you, and that is the real error message. But that won't be me, I'm a programmer, I can tell you all abut MPI_Abort, but not what is causing Quantum Espresso to call it. Jun 12, 2021 at 8:48
• Hi! have you tried doing the series of calculations you're doing on a smaller system (like a ZnSe unit cell), inorder to know if your setup consisting of BURAI and QE is proper? Jun 13, 2021 at 17:52
• Apart from that how did you go about calculating "the band structure of a Quantum dot" ; could you calculate the band structure of a 3d aperiodic system using QE. I would like to see your input files if you're willing to share :). Jun 13, 2021 at 17:58

## 1 Answer

This may not be the issue, but the manual says the max_seconds keyword under &control is maximum CPU time, not wall time, the calculation will run. So if you ran the calculation on even two CPUs, it would likely die if it ran for roughly half the given time, so 43200 seconds or 12 hrs.

So your calculation may have just timed out. In most programs, an abort in an error message means the job was cancelled by the user or ran out of time unexpectedly.