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I have been trying to perform some calculations in Quantum espresso on mono-layer Borophene. Initially, I have optimized the structure which succeeds. Subsequently, I am trying to use this optimized geometry to perform a band structure calculation. However, at this step, the job abruptly stops and the output file ends with the following error

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine potinit (1):
     starting and expected charges differ
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
     Error in routine potinit (1):
     starting and expected charges differ
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

I have not been able to rectify this problem. Following is my input file:

&CONTROL
    calculation   = "bands"
    forc_conv_thr =  1.00000e-03
    max_seconds   =  8.62000e+04
    nstep         = 100
    pseudo_dir    = "/scratch/15mt91r01/pseudopot"
    restart_mode  = "from_scratch"
/

&SYSTEM
    a           =  1.52100e+01
    b           =  1.17200e+01
    c           =  2.00000e+01
    degauss     =  1.00000e-02
    ecutrho     =  2.25000e+02
    ecutwfc     =  5.20000e+01
    ibrav       = 8
    nat         = 60
    nbnd        = 240
    ntyp        = 1
    occupations = "smearing"
    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}
16
gG     20
X      20
S      20
Y      20
gG     20
Z      20
U      20
R      20
T      20
Z      0
Y      20
T      0
U      20
X      0
S      20
R      0

ATOMIC_SPECIES
B      10.81100  B.pbe-n-van_ak.UPF

ATOMIC_POSITIONS {angstrom}
B       0.000000   0.000000   5.000000
B       1.689998   0.000000   5.000000
B       3.380002   0.000000   5.000000
B       0.845002   1.465000   5.000000
B       2.535000   1.465000   5.000000
B       0.000000   2.930000   5.000000
B       1.689998   2.930000   5.000000
B       3.380002   2.930000   5.000000
B       0.845002   4.395000   5.000000
B       2.535000   4.395000   5.000000
B       0.000000   5.860000   5.000000
B       1.689998   5.860000   5.000000
B       3.380002   5.860000   5.000000
B       0.845002   7.325000   5.000000
B       2.535000   7.325000   5.000000
B       0.000000   8.790000   5.000000
B       1.689998   8.790000   5.000000
B       3.380002   8.790000   5.000000
B       0.845002  10.255000   5.000000
B       2.535000  10.255000   5.000000
B       5.070000   0.000000   5.000000
B       6.759998   0.000000   5.000000
B       8.450002   0.000000   5.000000
B       5.915002   1.465000   5.000000
B       7.605000   1.465000   5.000000
B       5.070000   2.930000   5.000000
B       6.759998   2.930000   5.000000
B       8.450002   2.930000   5.000000
B       5.915002   4.395000   5.000000
B       7.605000   4.395000   5.000000
B       5.070000   5.860000   5.000000
B       6.759998   5.860000   5.000000
B       8.450002   5.860000   5.000000
B       5.915002   7.325000   5.000000
B       7.605000   7.325000   5.000000
B       5.070000   8.790000   5.000000
B       6.759998   8.790000   5.000000
B       8.450002   8.790000   5.000000
B       5.915002  10.255000   5.000000
B       7.605000  10.255000   5.000000
B      10.140000   0.000000   5.000000
B      11.829998   0.000000   5.000000
B      13.520002   0.000000   5.000000
B      10.985002   1.465000   5.000000
B      12.675000   1.465000   5.000000
B      10.140000   2.930000   5.000000
B      11.829998   2.930000   5.000000
B      13.520002   2.930000   5.000000
B      10.985002   4.395000   5.000000
B      12.675000   4.395000   5.000000
B      10.140000   5.860000   5.000000
B      11.829998   5.860000   5.000000
B      13.520002   5.860000   5.000000
B      10.985002   7.325000   5.000000
B      12.675000   7.325000   5.000000
B      10.140000   8.790000   5.000000
B      11.829998   8.790000   5.000000
B      13.520002   8.790000   5.000000
B      10.985002  10.255000   5.000000
B      12.675000  10.255000   5.000000
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  • $\begingroup$ Have you copied the optimised geometry from the SCF step into your input files for the NSCF band-structure calculation? $\endgroup$
    – Phil Hasnip
    Apr 19, 2022 at 23:56

1 Answer 1

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Not sure if you figured this out but if your scf calculation was fine and converged you should know that QE will read some info from the scf run as well as this input so they must match. You should check to see that there to no differences between your scf input file and your bands input file - as in spaces, blank lines or ordering of information in your Atomic_Species or _Positions cards.

See this forum response: https://pw-forum.pwscf.narkive.com/Q2GT5FYn/error-in-routine-potinit-1-starting-and-expected-charges-differ

Also (and maybe unrelated) are you sure you need to define anything in the &ELECTRONS section other than the mixing_beta flag?

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  • $\begingroup$ thankyou for the reply. I had not checked this site for a few days and hence the delay in response. Will get back after applying your recommendations. $\endgroup$
    – Avrana
    Apr 25, 2022 at 1:39

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