[QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list

[Pacome NGUIMEYA]

Hi all,

I have been trying to run the calculation of the Density of State (DOS) for
TaAs using *QE-6.1* but It always crashes and returns the following error
message:

     task #         6
     from tetra_init : error #        26
     cannot remap grid on k-point list

There are several forums on this subject where many workaround have been
proposed.

I went through all of them and I tried each of the proposed workaround that
I found, but none of them could solve the problem.

Neither adding bands *(ndnd=144)* nor *the increase of the convergence
threshold to 1.0e-11* worked (
http://blog.sina.com.cn/s/blog_5f15ead20100cw4d.html), not even the
workaround propose by Prof Paolo Giannozzi here
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg32997.html

I even *changed the version of quantum espresso*; I used *QE 5.4*, *6.2*
and *6.3* but I keep getting errors

with *QE-5.4* and *QE-6.2* I am getting the following error

     task #        21
     from tetrahedra : error #        26
     cannot remap grid on k-point list

 and this one with *QE-6.3*

     task #         0
     from pw_readfile : error #         1
     error opening xml data file

In the *particular case* of *QE-6.3* the *problem seems to be solved* but
it looks like the program *can not find the xml file*; *it looks like it
does not exist*.

I am using the CHPC(centre for high performance computing)'s cluster to run
my calculations

I need your help to sort this out

Is it possible to calculate the DOS with *occupations = 'smearing',
smearing = 'M-P', degauss = 0.011* and with the *automatically chosen
k-points 9 9 1* 1 1 1 instead of *occupations = 'tetrahedra'* with *k-points
9 9 1* 1 1 1.

 I look forward to hearing from you,

 Below is my input file (also attached to this email)


&CONTROL
                 calculation = 'nscf',
      prefix = 'TaAs',
                restart_mode = 'from_scratch',
                  pseudo_dir = '/...,
                      outdir = '/...,
       etot_conv_thr = 1.0e-5,
    wf_collect = .true.,
 /
&SYSTEM
                       ibrav = 7,
                           A = 3.4348002616,
   B = 3.4348002616,
   C = 11.641,
       cosAB = 0,
       cosAC = 0,
       cosBC = 0,
                         nat = 8,
                        ntyp = 2,
nbnd = 72,
                     ecutwfc = 70,
                     ecutrho = 400,
          occupations = 'tetrahedra',
 /
&ELECTRONS
            conv_thr = 1.0e-11,
         mixing_mode = 'plain',
                 mixing_beta = 0.7,
             diagonalization = 'cg',
 /
 ATOMIC_SPECIES
   Ta   180.94788  Ta.pbe-spn-kjpaw_psl.0.2.UPF
   As   74.9216    As.pbe-n-kjpaw_psl.0.2.UPF
 ATOMIC_POSITIONS {crystal}
Ta       0.256888939  -0.145590417  -0.031926398
Ta       0.575434474   0.440904275   0.567465416
Ta      -0.284237537   0.808259399   0.316294705
Ta       0.027951774   0.396761377   0.919029854
As       0.041545914  -0.136018486   0.451188370
As       0.704536879   0.274274640   0.880297072
As       0.172406031   0.385662500   0.492672865
As       0.505473527  -0.024253289   0.072978100
 K_POINTS {automatic}
  9 9 1  1 1 1

 Regards,
 Pacome
*___*
*_____________*Pacome NGUIMEYA
Ph.D. Candidate
Computational Condensed Matter Physics
University of Cape Town (UCT), South Africa
*“Be Yourself; everyone else is already taken.” *
*Oscar Wilde*
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