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

[Oleksandr Motornyi]

Hello Pacome and Pietro,

I can confirm that tetrahedra_opt works for the 2D k-point meshes, both 
for scf/nscf and dos.x/projwfc.x calculations, so it should be 
implemented at least in some way. The other thing is that I am not 
convinced with the credibility of results I obtain, but it is a 
different story.

Regards,

Oleksandr

Oleksandr Motornyi
PhD

Laboratoire des Solides Irradies
Ecole Polytechnique (Palaiseau, France)

On 02/14/2019 08:58 AM, Pietro Davide Delugas wrote:
> 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/*
>>
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190214/f9a2ece1/attachment.html>