<div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Very funny. I think I know why: it's a highly nonlocal effect of a small change I recently did to get rid of an old and annoying problem with fractional translations not commensurate with FFT grid. Apparently the code found a fractional translation 1/13 and tried to make the FFT grid commensurate with it. Please try the attached patch<br></div></div></div><div><br></div><div>Paolo</div><div><br></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 25, 2019 at 1:04 AM Dr. Thomas Brumme <<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">OK, sorry, my bad. First of all, the number of states has of course nothing to<br>
do with the fft dimension.<br>
<br>
But I now found a different weird thing:<br>
Another input, with the very same structure, except the position of the 2 Pb<br>
atoms, is working - well, it gets past the point and at least prints <br>
the memory<br>
requirements and then I stop it...<br>
<br>
This:<br>
<br>
Pb 0.00000000 0.00000000 3.210853292<br>
Pb 3.93230000 0.00000000 3.210853292<br>
<br>
is now<br>
<br>
Pb -0.000014214 -0.000075210 3.369160329<br>
Pb 23.593818848 -0.000074795 3.369161551<br>
<br>
This makes no sense.<br>
<br>
Thomas<br>
<br>
Zitat von "Dr. Thomas Brumme" <<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>>:<br>
<br>
> Dear Paolo,<br>
><br>
> thanks for the suggestion which I also found in the mail archive but I'm also<br>
> wondering why it was working with older versions of the code but not with<br>
> newer. Also, I don't understand what should be the problem with the input.<br>
> Sure, it is a large system, but on the other hand I already calculated even<br>
> larger systems. Is it just the combination of large cell+a lot of electrons<br>
> and SOC?<br>
><br>
> Regards<br>
><br>
> Thomas<br>
><br>
><br>
> Zitat von Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>>:<br>
><br>
>> There is a check on FFT dimensions exceeding a maximum value of 2049. There<br>
>> is no deep reason for that, just the assumption that such a large value<br>
>> cannot be due to other than a mistake in the input data. You may easily<br>
>> increase that limit (if you really need more than 2049: do you? sure?) by<br>
>> editing FFTXlib/fft_param.f90<br>
>><br>
>> Paolo<br>
>><br>
>> On Wed, Apr 24, 2019 at 4:48 PM Thomas Brumme <<a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a>><br>
>> wrote:<br>
>><br>
>>> Dear all,<br>
>>><br>
>>> I have a problem running some old input with newer version of QE.<br>
>>> I'm always getting, nearly at the beginning of the run, right after:<br>
>>><br>
>>> Subspace diagonalization in iterative solution of the eigenvalue<br>
>>> problem:<br>
>>> a serial algorithm will be used<br>
>>><br>
>>> the error:<br>
>>><br>
>>><br>
>>> <br>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>>> Error in routine good_fft_order (2050):<br>
>>> fft order too large<br>
>>><br>
>>> <br>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>>><br>
>>> The very same input is running with versions 6.1, 6.2.1, 6.2.2.<br>
>>> It stops working with some dev version after 6.3 and is not working<br>
>>> with version 6.4.1.<br>
>>><br>
>>> I have absolutely no clue why it is not working. I'll paste the input<br>
>>> below. Even if it is a large system I would call it a MWE as the<br>
>>> calculation<br>
>>> is not starting.<br>
>>><br>
>>> Um, and all versions I tested where compiled with the ifort version 18.0.3<br>
>>> using the intel mkl and scalapack libraries.<br>
>>><br>
>>> Thanks for your help!<br>
>>><br>
>>> Thomas<br>
>>><br>
>>> Input:<br>
>>><br>
>>> &control<br>
>>> calculation = 'relax',<br>
>>> restart_mode = 'from_scratch',<br>
>>> prefix = '2Pb_line_1',<br>
>>> wf_collect = .true.,<br>
>>> pseudo_dir = '/home/tbrumme/structures/IrTe2/',<br>
>>> outdir = '/scratch/tbrumme/',<br>
>>> verbosity = 'high',<br>
>>> nstep = 300,<br>
>>> tefield = .true.,<br>
>>> dipfield = .true.,<br>
>>> /<br>
>>> &system<br>
>>> ibrav = 0,<br>
>>> nat = 158,<br>
>>> ntyp = 3,<br>
>>> ecutwfc = 60,<br>
>>> ecutrho = 480,<br>
>>> occupations = 'smearing',<br>
>>> smearing = 'gauss',<br>
>>> degauss = 0.05,<br>
>>> vdw_corr = 'DFT-D3',<br>
>>> lspinorb=.true.<br>
>>> noncolin=.TRUE.<br>
>>> emaxpos = 0.5,<br>
>>> eopreg = 0.03,<br>
>>> edir = 3,<br>
>>> eamp = 0.0,<br>
>>> /<br>
>>> &electrons<br>
>>> electron_maxstep = 250,<br>
>>> diagonalization = 'david',<br>
>>> mixing_mode = 'plain',<br>
>>> mixing_beta = 0.2,<br>
>>> conv_thr = 1.0d-8,<br>
>>> /<br>
>>> &IONS<br>
>>> ion_dynamics='bfgs',<br>
>>> /<br>
>>> CELL_PARAMETERS angstrom<br>
>>> 51.11990000 0.00000000 0.00000000<br>
>>> 0.00000000 13.62188678 0.00000000<br>
>>> 0.00000000 0.00000000 20.00000000<br>
>>> ATOMIC_SPECIES<br>
>>> Ir 192.2173 Ir.rel-pbe-spn-kjpaw_psl.1.0.0.UPF<br>
>>> Te 127.603 Te.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br>
>>> Pb 207.2 Pb.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br>
>>> ATOMIC_POSITIONS angstrom<br>
>>> Ir 0.00000000 0.00000000 0.00000000<br>
>>> Te 1.96615000 1.13515723 1.34927500<br>
>>> Te 1.96615000 -1.13515723 -1.34927500<br>
>>> Ir -1.96615000 3.40547170 0.00000000<br>
>>> Te 0.00000000 -2.27031446 1.34927500<br>
>>> Te 0.00000000 2.27031446 -1.34927500<br>
>>> Ir 0.00000000 -6.81094339 0.00000000<br>
>>> Te 1.96615000 -5.67578616 1.34927500<br>
>>> Te 1.96615000 5.67578616 -1.34927500<br>
>>> Ir -1.96615000 -3.40547170 0.00000000<br>
>>> Te 0.00000000 4.54062893 1.34927500<br>
>>> Te 0.00000000 -4.54062893 -1.34927500<br>
>>> Ir 3.93230000 -6.81094339 0.00000000<br>
>>> Te 5.89845000 -5.67578616 1.34927500<br>
>>> Te 5.89845000 5.67578616 -1.34927500<br>
>>> Ir 1.96615000 -3.40547170 0.00000000<br>
>>> Te 3.93230000 4.54062893 1.34927500<br>
>>> Te 3.93230000 -4.54062893 -1.34927500<br>
>>> Ir 3.93230000 0.00000000 0.00000000<br>
>>> Te 5.89845000 1.13515723 1.34927500<br>
>>> Te 5.89845000 -1.13515723 -1.34927500<br>
>>> Ir 1.96615000 3.40547170 0.00000000<br>
>>> Te 3.93230000 -2.27031446 1.34927500<br>
>>> Te 3.93230000 2.27031446 -1.34927500<br>
>>> Ir 7.86460000 -6.81094339 0.00000000<br>
>>> Te 9.83075000 -5.67578616 1.34927500<br>
>>> Te 9.83075000 5.67578616 -1.34927500<br>
>>> Ir 5.89845000 -3.40547170 0.00000000<br>
>>> Te 7.86460000 4.54062893 1.34927500<br>
>>> Te 7.86460000 -4.54062893 -1.34927500<br>
>>> Ir 7.86460000 0.00000000 0.00000000<br>
>>> Te 9.83075000 1.13515723 1.34927500<br>
>>> Te 9.83075000 -1.13515723 -1.34927500<br>
>>> Ir 5.89845000 3.40547170 0.00000000<br>
>>> Te 7.86460000 -2.27031446 1.34927500<br>
>>> Te 7.86460000 2.27031446 -1.34927500<br>
>>> Ir 11.79690000 -6.81094339 0.00000000<br>
>>> Te 13.76305000 -5.67578616 1.34927500<br>
>>> Te 13.76305000 5.67578616 -1.34927500<br>
>>> Ir 9.83075000 -3.40547170 0.00000000<br>
>>> Te 11.79690000 4.54062893 1.34927500<br>
>>> Te 11.79690000 -4.54062893 -1.34927500<br>
>>> Ir 11.79690000 0.00000000 0.00000000<br>
>>> Te 13.76305000 1.13515723 1.34927500<br>
>>> Te 13.76305000 -1.13515723 -1.34927500<br>
>>> Ir 9.83075000 3.40547170 0.00000000<br>
>>> Te 11.79690000 -2.27031446 1.34927500<br>
>>> Te 11.79690000 2.27031446 -1.34927500<br>
>>> Ir 15.72920000 -6.81094339 0.00000000<br>
>>> Te 17.69535000 -5.67578616 1.34927500<br>
>>> Te 17.69535000 5.67578616 -1.34927500<br>
>>> Ir 13.76305000 -3.40547170 0.00000000<br>
>>> Te 15.72920000 4.54062893 1.34927500<br>
>>> Te 15.72920000 -4.54062893 -1.34927500<br>
>>> Ir 15.72920000 0.00000000 0.00000000<br>
>>> Te 17.69535000 1.13515723 1.34927500<br>
>>> Te 17.69535000 -1.13515723 -1.34927500<br>
>>> Ir 13.76305000 3.40547170 0.00000000<br>
>>> Te 15.72920000 -2.27031446 1.34927500<br>
>>> Te 15.72920000 2.27031446 -1.34927500<br>
>>> Ir 19.66150000 -6.81094339 0.00000000<br>
>>> Te 21.62765000 -5.67578616 1.34927500<br>
>>> Te 21.62765000 5.67578616 -1.34927500<br>
>>> Ir 17.69535000 -3.40547170 0.00000000<br>
>>> Te 19.66150000 4.54062893 1.34927500<br>
>>> Te 19.66150000 -4.54062893 -1.34927500<br>
>>> Ir 19.66150000 0.00000000 0.00000000<br>
>>> Te 21.62765000 1.13515723 1.34927500<br>
>>> Te 21.62765000 -1.13515723 -1.34927500<br>
>>> Ir 17.69535000 3.40547170 0.00000000<br>
>>> Te 19.66150000 -2.27031446 1.34927500<br>
>>> Te 19.66150000 2.27031446 -1.34927500<br>
>>> Ir 23.59380000 -6.81094339 0.00000000<br>
>>> Te 25.55995000 -5.67578616 1.34927500<br>
>>> Te 25.55995000 5.67578616 -1.34927500<br>
>>> Ir 21.62765000 -3.40547170 0.00000000<br>
>>> Te 23.59380000 4.54062893 1.34927500<br>
>>> Te 23.59380000 -4.54062893 -1.34927500<br>
>>> Ir 23.59380000 0.00000000 0.00000000<br>
>>> Te 25.55995000 1.13515723 1.34927500<br>
>>> Te 25.55995000 -1.13515723 -1.34927500<br>
>>> Ir 21.62765000 3.40547170 0.00000000<br>
>>> Te 23.59380000 -2.27031446 1.34927500<br>
>>> Te 23.59380000 2.27031446 -1.34927500<br>
>>> Ir -23.59380000 -6.81094339 0.00000000<br>
>>> Te -21.62765000 -5.67578616 1.34927500<br>
>>> Te -21.62765000 5.67578616 -1.34927500<br>
>>> Ir -25.55995000 -3.40547170 0.00000000<br>
>>> Te -23.59380000 4.54062893 1.34927500<br>
>>> Te -23.59380000 -4.54062893 -1.34927500<br>
>>> Ir -23.59380000 0.00000000 0.00000000<br>
>>> Te -21.62765000 1.13515723 1.34927500<br>
>>> Te -21.62765000 -1.13515723 -1.34927500<br>
>>> Ir -25.55995000 3.40547170 0.00000000<br>
>>> Te -23.59380000 -2.27031446 1.34927500<br>
>>> Te -23.59380000 2.27031446 -1.34927500<br>
>>> Ir -19.66150000 -6.81094339 0.00000000<br>
>>> Te -17.69535000 -5.67578616 1.34927500<br>
>>> Te -17.69535000 5.67578616 -1.34927500<br>
>>> Ir -21.62765000 -3.40547170 0.00000000<br>
>>> Te -19.66150000 4.54062893 1.34927500<br>
>>> Te -19.66150000 -4.54062893 -1.34927500<br>
>>> Ir -19.66150000 0.00000000 0.00000000<br>
>>> Te -17.69535000 1.13515723 1.34927500<br>
>>> Te -17.69535000 -1.13515723 -1.34927500<br>
>>> Ir -21.62765000 3.40547170 0.00000000<br>
>>> Te -19.66150000 -2.27031446 1.34927500<br>
>>> Te -19.66150000 2.27031446 -1.34927500<br>
>>> Ir -15.72920000 -6.81094339 0.00000000<br>
>>> Te -13.76305000 -5.67578616 1.34927500<br>
>>> Te -13.76305000 5.67578616 -1.34927500<br>
>>> Ir -17.69535000 -3.40547170 0.00000000<br>
>>> Te -15.72920000 4.54062893 1.34927500<br>
>>> Te -15.72920000 -4.54062893 -1.34927500<br>
>>> Ir -15.72920000 0.00000000 0.00000000<br>
>>> Te -13.76305000 1.13515723 1.34927500<br>
>>> Te -13.76305000 -1.13515723 -1.34927500<br>
>>> Ir -17.69535000 3.40547170 0.00000000<br>
>>> Te -15.72920000 -2.27031446 1.34927500<br>
>>> Te -15.72920000 2.27031446 -1.34927500<br>
>>> Ir -11.79690000 -6.81094339 0.00000000<br>
>>> Te -9.83075000 -5.67578616 1.34927500<br>
>>> Te -9.83075000 5.67578616 -1.34927500<br>
>>> Ir -13.76305000 -3.40547170 0.00000000<br>
>>> Te -11.79690000 4.54062893 1.34927500<br>
>>> Te -11.79690000 -4.54062893 -1.34927500<br>
>>> Ir -11.79690000 0.00000000 0.00000000<br>
>>> Te -9.83075000 1.13515723 1.34927500<br>
>>> Te -9.83075000 -1.13515723 -1.34927500<br>
>>> Ir -13.76305000 3.40547170 0.00000000<br>
>>> Te -11.79690000 -2.27031446 1.34927500<br>
>>> Te -11.79690000 2.27031446 -1.34927500<br>
>>> Ir -7.86460000 -6.81094339 0.00000000<br>
>>> Te -5.89845000 -5.67578616 1.34927500<br>
>>> Te -5.89845000 5.67578616 -1.34927500<br>
>>> Ir -9.83075000 -3.40547170 0.00000000<br>
>>> Te -7.86460000 4.54062893 1.34927500<br>
>>> Te -7.86460000 -4.54062893 -1.34927500<br>
>>> Ir -7.86460000 0.00000000 0.00000000<br>
>>> Te -5.89845000 1.13515723 1.34927500<br>
>>> Te -5.89845000 -1.13515723 -1.34927500<br>
>>> Ir -9.83075000 3.40547170 0.00000000<br>
>>> Te -7.86460000 -2.27031446 1.34927500<br>
>>> Te -7.86460000 2.27031446 -1.34927500<br>
>>> Ir -3.93230000 -6.81094339 0.00000000<br>
>>> Te -1.96615000 -5.67578616 1.34927500<br>
>>> Te -1.96615000 5.67578616 -1.34927500<br>
>>> Ir -5.89845000 -3.40547170 0.00000000<br>
>>> Te -3.93230000 4.54062893 1.34927500<br>
>>> Te -3.93230000 -4.54062893 -1.34927500<br>
>>> Ir -3.93230000 0.00000000 0.00000000<br>
>>> Te -1.96615000 1.13515723 1.34927500<br>
>>> Te -1.96615000 -1.13515723 -1.34927500<br>
>>> Ir -5.89845000 3.40547170 0.00000000<br>
>>> Te -3.93230000 -2.27031446 1.34927500<br>
>>> Te -3.93230000 2.27031446 -1.34927500<br>
>>> Pb 0.00000000 0.00000000 3.210853292<br>
>>> Pb 3.93230000 0.00000000 3.210853292<br>
>>> K_POINTS automatic<br>
>>> 2 8 1 0 0 0<br>
>>><br>
>>> --<br>
>>> Dr. rer. nat. Thomas Brumme<br>
>>> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry<br>
>>> Leipzig University<br>
>>> Phillipp-Rosenthal-Strasse 31<br>
>>> 04103 Leipzig<br>
>>><br>
>>> Tel: +49 (0)341 97 36456<br>
>>><br>
>>> email: <a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a><br>
>>><br>
>>> _______________________________________________<br>
>>> Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
>>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>><br>
>><br>
>><br>
>> --<br>
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
>> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
><br>
><br>
> _______________________________________________<br>
> Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
<br>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail-m_-5100224414877750634gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</div>