[QE-users] Possible bug in QE6.5 when calculating DOS using mGGA functions

[Shoaib Muhammad]

Dear QE developers,

In QE6.5, I cannot calculate DOS when I have input_dft = SCAN in my input
file. The same file works fine when I calculate DOS in QE6.4.1

In QE6.5, scf works fine but while calculating DOS, I receive the following
error:

Program DOS v.6.5 starts on  14Jan2020 at 15:41:25

     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), running on    30 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      30

     Reading xml data from directory:

     ./Si2.save/

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine set_dft_from_name (1):
     XC-000-000-000-000: unrecognized dft
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Interesting DOS in QE6.4.1 on the same machine using similar make.inc works
fine. I have attached input files for this DOS calculation. Can you suggest
me some solution for this isse?

Another issue is that some times in vc-relax calculations using hybrid XC
functions, optimization does not converge and stress, force, lattice
parameters, optimization energy keep fluctuating between 2 points only. How
to fix this issue? I have attached a representative plot.

[image: Graph01.jpg]
Input files for this vc-relax calculation are attached as well and their
dropbox link is as below:
https://www.dropbox.com/sh/b5duuioow0h559m/AADKpg7DhH4IsXhkz_zyikPba?dl=0

Thanks,

Muhammad Shoaib
Assistant Professor
SBA School of Chemistry and Chemical Engineering
Lahore University of Management Sciences (LUMS)
https://sbasse.lums.edu.pk
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&CONTROL
    calculation = "scf"
    max_seconds =  
    pseudo_dir  = 
    verbosity   = 
/

&SYSTEM
    a         =  5.39760753
    ecutrho   =  48.0
    ecutwfc   =  12.0
    ibrav     =  2
    input_dft = "scan"
    nat       =  2
    ntyp      =  1
/

&ELECTRONS
    conv_thr         =  1.0E-6
    electron_maxstep =  200
    mixing_beta      =  0.7
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

K_POINTS {tpiba}
2
  0.250000   0.250000   0.250000   1.000000
  0.250000   0.250000   0.750000   3.000000

ATOMIC_SPECIES
Si     28.08600  Si.pz-vbc.UPF

ATOMIC_POSITIONS {alat}
Si      0.000000   0.000000   0.000000
Si      0.250000   0.250000   0.250000


-------------- next part --------------
&CONTROL
    calculation   = "vc-relax"
    forc_conv_thr =  
    max_seconds   =  
    nstep         =  
    pseudo_dir    = 
    tstress       = 
    verbosity     =
/

&SYSTEM
    a                     =  5.39760753
    ecutrho               =  48.0
    ecutwfc               =  12.0
    exxdiv_treatment      = "none"
    ibrav                 =  2
    input_dft             = "gaup"
    nat                   =  2
    nbnd                  =  8
    nqx1                  =  1
    nqx2                  =  1
    nqx3                  =  1
    ntyp                  =  1
    x_gamma_extrapolation = .FALSE.
/

&ELECTRONS
    conv_thr         =  1.0E-6
    electron_maxstep =  200
    mixing_beta      =  0.7
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

&IONS
    ion_dynamics = "bfgs"
/

&CELL
    cell_dynamics  = "bfgs"
    press_conv_thr =  0.5
/

K_POINTS {tpiba}
10
  0.125000   0.125000   0.125000   1.000000
  0.125000   0.125000   0.375000   3.000000
  0.125000   0.125000   0.625000   3.000000
  0.125000   0.125000   0.875000   3.000000
  0.125000   0.375000   0.375000   3.000000
  0.125000   0.375000   0.625000   6.000000
  0.125000   0.375000   0.875000   6.000000
  0.125000   0.625000   0.625000   3.000000
  0.375000   0.375000   0.375000   1.000000
  0.375000   0.375000   0.625000   3.000000

ATOMIC_SPECIES
Si     28.08600  Si.pz-vbc.UPF

ATOMIC_POSITIONS {alat}
Si      0.000000   0.000000   0.000000
Si      0.250000   0.250000   0.250000