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

[Paolo Giannozzi]

Try uniform k-point grids like "N N N 1 1 1" or "N N N 0 0 0". While your
axis are anisotropic, the three primitive lattice vectors have the same
length (look at their definition and at the reprinted values) so you should
divide along the three directions by the same numbers. Doing otherwise
guarantees all kind of problems.

Paolo

Il gio 14 feb 2019 01:04 Pacome NGUIMEYA <pacome.nguimeya at gmail.com> ha
scritto:

> 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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