3
$\begingroup$

After the calculation of scf I ran a calculation DOS, but it gives an error as follows (I want to calculate the DOS with a hybrid potential)

Input file for scf

&CONTROL
        calculation   = 'scf'
          prefix      = 'CN'
         outdir       = './outdir'
        pseudo_dir    = './pseudo'
            verbosity = 'high'
    /
    
    &SYSTEM
              a     = 1.86178e+01
              c     = 4.50000e+00
         degauss    = 1.00000e-02
        ecutrho     = 480
        ecutwfc     = 40
        ibrav       = 6
        nat         = 44
        ntyp        = 1
        input_dft   = 'pbe0' ,
        nqx1 = 1, nqx2 = 1, nqx3 = 1,
        x_gamma_extrapolation = .true.
        exxdiv_treatment = 'gygi-baldereschi'
        occupations = "tetrahedra"
        smearing    = "gaussian"
    /
    
    &ELECTRONS
       conv_thr         = 1.00000e-06
        mixing_beta     = 7.00000e-01
    /
    
    
    ATOMIC_SPECIES
    C      12.01070  C.pbe-van_ak.UPF
    
    ATOMIC_POSITIONS {angstrom}
    C      13.617800   9.265100   5.000000
    C      13.443300  10.479100   7.131500
    C      11.098900  13.184600   5.000000
    C       9.922100  13.530200   7.131500
    C       6.487200  12.521600   5.000000
    C       5.684000  11.594700   7.131500
    C       5.174500   8.051100   5.000000
    C       5.684000   6.935500   7.131500
    C       8.695700   5.000000   5.000000
    C       9.922100   5.000000   7.131500
    C      12.933800   6.935500   5.000000
    C      13.443300   8.051100   7.131500
    C      12.933800  11.594700   6.421000
    C      12.130600  12.521600   8.552500
    C       8.695700  13.530200   6.421000
    C       7.518900  13.184600   8.552500
    C       5.174500  10.479100   6.421000
    C       5.000000   9.265100   8.552500
    C       6.487200   6.008600   6.421000
    C       7.518900   5.345600   8.552500
    C      11.098900   5.345600   6.421000
    C      12.130600   6.008600   8.552500
    C      12.933800  11.594700   5.000000
    C      12.130600  12.521600   7.131500
    C       8.695700  13.530200   5.000000
    C       7.518900  13.184600   7.131500
    C       5.174500  10.479100   5.000000
    C       5.000000   9.265100   7.131500
    C       6.487200   6.008600   5.000000
    C       7.518900   5.345600   7.131500
    C      11.098900   5.345600   5.000000
    C      12.130600   6.008600   7.131500
    C      13.617800   9.265100   6.421000
    C      13.443300  10.479100   8.552500
    C      11.098900  13.184600   6.421000
    C       9.922100  13.530200   8.552500
    C       6.487200  12.521600   6.421000
    C       5.684000  11.594700   8.552500
    C       5.174500   8.051100   6.421000
    C       5.684000   6.935500   8.552500
    C       8.695700   5.000000   6.421000
    C       9.922100   5.000000   8.552500
    C      12.933800   6.935500   6.421000
    C      13.443300   8.051100   8.552500
    

    
    K_POINTS automatic
    1  1  10  0 0 0

Input file for DOS

&dos
prefix = 'CN'
outdir = './outdir'
fildos = 'CNT-DOS.dat'
DeltaE = 0.01

output file for DOS

     Program DOS v.6.6 starts on  5Jun2023 at 20:38:19 

     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      20 processor cores
     Number of MPI processes:                20
     Threads/MPI process:                     1

     MPI processes distributed on     7 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      20
     Fft bands division:     nmany     =       1

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

     stopping ...

SLURM script

#!/bin/bash
#SBATCH -J QE
#SBATCH --ntasks=20
#SBATCH --ntasks-per-core=1
#SBATCH --partition=longq
#SBATCH -o %x-%j.out
#SBATCH -e %x-%j.err

#load modules
module load QuantumESPRESSO/6.6-foss-2019b
export OMP_NUM_THREADS=1

#run
mpirun -np $SLURM_NTASKS dos.x  DOS.in > DOS.out
$\endgroup$
4
  • 1
    $\begingroup$ Was your SCF run a success? Did you get all the wfc#.dat and charge-density.dat files inside the outdir/CN.save/ directory? I ran SCF and subsequent dos calculations for a smaller system using your input file structure and I didn't face any problems running it. I used QE v.7.2. Maybe consider the new stable version instead of v.6.6 $\endgroup$ Jun 6, 2023 at 11:35
  • $\begingroup$ Kindly add any additional details at the end of your question as an edit instead of posting it as an answer. And from the screenshot you have provided, it seems like you used a different input file than the one you have shown here. For example, the prefix of the scf run in your shown input file is CN. However, in the screenshot, it is CNT(11.0). Kindly provide the exact input file that is creating the problem. If all other parameters are correct, then just fix the prefix (keep it same for all calculation). $\endgroup$ Jun 6, 2023 at 12:15
  • $\begingroup$ For running a DOS calculation, you first need to do an nscf calculation on the same system. The order of calculations is optimization => scf => nscf => dos. And keep the prefix consistent across these runs. $\endgroup$ Jun 6, 2023 at 15:58
  • 2
    $\begingroup$ @HemanthHaridas, the OP is using a hybrid functional. NSCF calculation is not supported in the case of hybrid functional as explained here. That's why one of the option is to do dense scf grid => dos. $\endgroup$ Jun 6, 2023 at 16:36

1 Answer 1

4
$\begingroup$

There are a few problems here. First of all, you are using a different prefix for NSCF calculations than the one used in the SCF calculation (OP later fixed it).

Then after inspecting the SLURM batch file, I see a typo. You are missing a -in switch after dos.x. So, the correct way to run Quantum ESPRESSO executables is:

mpirun -np $SLURM_NTASKS dos.x -in DOS.in > DOS.out

You may use -inp,-i, or < instead of -in.

$\endgroup$

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