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

[Pietro Davide Delugas]

Hello Pacome

using qe-6.3  you can actually run the nscf  calculation without 
specifying occupation=tetrahedra leave smearing or  whatever else and  
just take care to check that you are computing as many bands you need, 
which as I read you are already doing specifying nbnd.
In the dos.x input  you have just to add the option bz_sum = 
'tetrahedra_opt'.

if you use qe-6.3 remember that the format of xml and charge density 
files are different from those of 6.2 and older versions, so you have to 
rerun the scf computation as well.

One thing that I notice now is that you are using a 9X9X1 mesh, I am not 
sure whether 2D version of the method is actually implemented in Q.E. 
you could try using a 9X9X2 mesh and see if that works.

greetings - Pietro



On 02/14/2019 01:03 AM, Pacome NGUIMEYA wrote:
> 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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