Dear Paolo,
thanks. The patch is working. Yet, I don't understand why. Usually
activating tefield disables symmetries,
so the fractional translations shouldn't be important. Anyway, it works :)
Thomas
On 4/25/19 3:37 PM, Paolo Giannozzi wrote:
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
Paolo
On Thu, Apr 25, 2019 at 1:04 AM Dr. Thomas Brumme
<[email protected] <mailto:[email protected]>>
wrote:
OK, sorry, my bad. First of all, the number of states has of
course nothing to
do with the fft dimension.
But I now found a different weird thing:
Another input, with the very same structure, except the position
of the 2 Pb
atoms, is working - well, it gets past the point and at least prints
the memory
requirements and then I stop it...
This:
Pb 0.00000000 0.00000000 3.210853292
Pb 3.93230000 0.00000000 3.210853292
is now
Pb -0.000014214 -0.000075210 3.369160329
Pb 23.593818848 -0.000074795 3.369161551
This makes no sense.
Thomas
Zitat von "Dr. Thomas Brumme" <[email protected]
<mailto:[email protected]>>:
> Dear Paolo,
>
> thanks for the suggestion which I also found in the mail archive
but I'm also
> wondering why it was working with older versions of the code but
not with
> newer. Also, I don't understand what should be the problem with
the input.
> Sure, it is a large system, but on the other hand I already
calculated even
> larger systems. Is it just the combination of large cell+a lot
of electrons
> and SOC?
>
> Regards
>
> Thomas
>
>
> Zitat von Paolo Giannozzi <[email protected]
<mailto:[email protected]>>:
>
>> There is a check on FFT dimensions exceeding a maximum value of
2049. There
>> is no deep reason for that, just the assumption that such a
large value
>> cannot be due to other than a mistake in the input data. You
may easily
>> increase that limit (if you really need more than 2049: do you?
sure?) by
>> editing FFTXlib/fft_param.f90
>>
>> Paolo
>>
>> On Wed, Apr 24, 2019 at 4:48 PM Thomas Brumme
<[email protected] <mailto:[email protected]>>
>> wrote:
>>
>>> Dear all,
>>>
>>> I have a problem running some old input with newer version of QE.
>>> I'm always getting, nearly at the beginning of the run, right
after:
>>>
>>> Subspace diagonalization in iterative solution of the
eigenvalue
>>> problem:
>>> a serial algorithm will be used
>>>
>>> the error:
>>>
>>>
>>>
>>>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>> Error in routine good_fft_order (2050):
>>> fft order too large
>>>
>>>
>>>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>> The very same input is running with versions 6.1, 6.2.1, 6.2.2.
>>> It stops working with some dev version after 6.3 and is not
working
>>> with version 6.4.1.
>>>
>>> I have absolutely no clue why it is not working. I'll paste
the input
>>> below. Even if it is a large system I would call it a MWE as the
>>> calculation
>>> is not starting.
>>>
>>> Um, and all versions I tested where compiled with the ifort
version 18.0.3
>>> using the intel mkl and scalapack libraries.
>>>
>>> Thanks for your help!
>>>
>>> Thomas
>>>
>>> Input:
>>>
>>> &control
>>> calculation = 'relax',
>>> restart_mode = 'from_scratch',
>>> prefix = '2Pb_line_1',
>>> wf_collect = .true.,
>>> pseudo_dir = '/home/tbrumme/structures/IrTe2/',
>>> outdir = '/scratch/tbrumme/',
>>> verbosity = 'high',
>>> nstep = 300,
>>> tefield = .true.,
>>> dipfield = .true.,
>>> /
>>> &system
>>> ibrav = 0,
>>> nat = 158,
>>> ntyp = 3,
>>> ecutwfc = 60,
>>> ecutrho = 480,
>>> occupations = 'smearing',
>>> smearing = 'gauss',
>>> degauss = 0.05,
>>> vdw_corr = 'DFT-D3',
>>> lspinorb=.true.
>>> noncolin=.TRUE.
>>> emaxpos = 0.5,
>>> eopreg = 0.03,
>>> edir = 3,
>>> eamp = 0.0,
>>> /
>>> &electrons
>>> electron_maxstep = 250,
>>> diagonalization = 'david',
>>> mixing_mode = 'plain',
>>> mixing_beta = 0.2,
>>> conv_thr = 1.0d-8,
>>> /
>>> &IONS
>>> ion_dynamics='bfgs',
>>> /
>>> CELL_PARAMETERS angstrom
>>> 51.11990000 0.00000000 0.00000000
>>> 0.00000000 13.62188678 0.00000000
>>> 0.00000000 0.00000000 20.00000000
>>> ATOMIC_SPECIES
>>> Ir 192.2173 Ir.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
>>> Te 127.603 Te.rel-pbe-n-kjpaw_psl.1.0.0.UPF
>>> Pb 207.2 Pb.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
>>> ATOMIC_POSITIONS angstrom
>>> Ir 0.00000000 0.00000000 0.00000000
>>> Te 1.96615000 1.13515723 1.34927500
>>> Te 1.96615000 -1.13515723 -1.34927500
>>> Ir -1.96615000 3.40547170 0.00000000
>>> Te 0.00000000 -2.27031446 1.34927500
>>> Te 0.00000000 2.27031446 -1.34927500
>>> Ir 0.00000000 -6.81094339 0.00000000
>>> Te 1.96615000 -5.67578616 1.34927500
>>> Te 1.96615000 5.67578616 -1.34927500
>>> Ir -1.96615000 -3.40547170 0.00000000
>>> Te 0.00000000 4.54062893 1.34927500
>>> Te 0.00000000 -4.54062893 -1.34927500
>>> Ir 3.93230000 -6.81094339 0.00000000
>>> Te 5.89845000 -5.67578616 1.34927500
>>> Te 5.89845000 5.67578616 -1.34927500
>>> Ir 1.96615000 -3.40547170 0.00000000
>>> Te 3.93230000 4.54062893 1.34927500
>>> Te 3.93230000 -4.54062893 -1.34927500
>>> Ir 3.93230000 0.00000000 0.00000000
>>> Te 5.89845000 1.13515723 1.34927500
>>> Te 5.89845000 -1.13515723 -1.34927500
>>> Ir 1.96615000 3.40547170 0.00000000
>>> Te 3.93230000 -2.27031446 1.34927500
>>> Te 3.93230000 2.27031446 -1.34927500
>>> Ir 7.86460000 -6.81094339 0.00000000
>>> Te 9.83075000 -5.67578616 1.34927500
>>> Te 9.83075000 5.67578616 -1.34927500
>>> Ir 5.89845000 -3.40547170 0.00000000
>>> Te 7.86460000 4.54062893 1.34927500
>>> Te 7.86460000 -4.54062893 -1.34927500
>>> Ir 7.86460000 0.00000000 0.00000000
>>> Te 9.83075000 1.13515723 1.34927500
>>> Te 9.83075000 -1.13515723 -1.34927500
>>> Ir 5.89845000 3.40547170 0.00000000
>>> Te 7.86460000 -2.27031446 1.34927500
>>> Te 7.86460000 2.27031446 -1.34927500
>>> Ir 11.79690000 -6.81094339 0.00000000
>>> Te 13.76305000 -5.67578616 1.34927500
>>> Te 13.76305000 5.67578616 -1.34927500
>>> Ir 9.83075000 -3.40547170 0.00000000
>>> Te 11.79690000 4.54062893 1.34927500
>>> Te 11.79690000 -4.54062893 -1.34927500
>>> Ir 11.79690000 0.00000000 0.00000000
>>> Te 13.76305000 1.13515723 1.34927500
>>> Te 13.76305000 -1.13515723 -1.34927500
>>> Ir 9.83075000 3.40547170 0.00000000
>>> Te 11.79690000 -2.27031446 1.34927500
>>> Te 11.79690000 2.27031446 -1.34927500
>>> Ir 15.72920000 -6.81094339 0.00000000
>>> Te 17.69535000 -5.67578616 1.34927500
>>> Te 17.69535000 5.67578616 -1.34927500
>>> Ir 13.76305000 -3.40547170 0.00000000
>>> Te 15.72920000 4.54062893 1.34927500
>>> Te 15.72920000 -4.54062893 -1.34927500
>>> Ir 15.72920000 0.00000000 0.00000000
>>> Te 17.69535000 1.13515723 1.34927500
>>> Te 17.69535000 -1.13515723 -1.34927500
>>> Ir 13.76305000 3.40547170 0.00000000
>>> Te 15.72920000 -2.27031446 1.34927500
>>> Te 15.72920000 2.27031446 -1.34927500
>>> Ir 19.66150000 -6.81094339 0.00000000
>>> Te 21.62765000 -5.67578616 1.34927500
>>> Te 21.62765000 5.67578616 -1.34927500
>>> Ir 17.69535000 -3.40547170 0.00000000
>>> Te 19.66150000 4.54062893 1.34927500
>>> Te 19.66150000 -4.54062893 -1.34927500
>>> Ir 19.66150000 0.00000000 0.00000000
>>> Te 21.62765000 1.13515723 1.34927500
>>> Te 21.62765000 -1.13515723 -1.34927500
>>> Ir 17.69535000 3.40547170 0.00000000
>>> Te 19.66150000 -2.27031446 1.34927500
>>> Te 19.66150000 2.27031446 -1.34927500
>>> Ir 23.59380000 -6.81094339 0.00000000
>>> Te 25.55995000 -5.67578616 1.34927500
>>> Te 25.55995000 5.67578616 -1.34927500
>>> Ir 21.62765000 -3.40547170 0.00000000
>>> Te 23.59380000 4.54062893 1.34927500
>>> Te 23.59380000 -4.54062893 -1.34927500
>>> Ir 23.59380000 0.00000000 0.00000000
>>> Te 25.55995000 1.13515723 1.34927500
>>> Te 25.55995000 -1.13515723 -1.34927500
>>> Ir 21.62765000 3.40547170 0.00000000
>>> Te 23.59380000 -2.27031446 1.34927500
>>> Te 23.59380000 2.27031446 -1.34927500
>>> Ir -23.59380000 -6.81094339 0.00000000
>>> Te -21.62765000 -5.67578616 1.34927500
>>> Te -21.62765000 5.67578616 -1.34927500
>>> Ir -25.55995000 -3.40547170 0.00000000
>>> Te -23.59380000 4.54062893 1.34927500
>>> Te -23.59380000 -4.54062893 -1.34927500
>>> Ir -23.59380000 0.00000000 0.00000000
>>> Te -21.62765000 1.13515723 1.34927500
>>> Te -21.62765000 -1.13515723 -1.34927500
>>> Ir -25.55995000 3.40547170 0.00000000
>>> Te -23.59380000 -2.27031446 1.34927500
>>> Te -23.59380000 2.27031446 -1.34927500
>>> Ir -19.66150000 -6.81094339 0.00000000
>>> Te -17.69535000 -5.67578616 1.34927500
>>> Te -17.69535000 5.67578616 -1.34927500
>>> Ir -21.62765000 -3.40547170 0.00000000
>>> Te -19.66150000 4.54062893 1.34927500
>>> Te -19.66150000 -4.54062893 -1.34927500
>>> Ir -19.66150000 0.00000000 0.00000000
>>> Te -17.69535000 1.13515723 1.34927500
>>> Te -17.69535000 -1.13515723 -1.34927500
>>> Ir -21.62765000 3.40547170 0.00000000
>>> Te -19.66150000 -2.27031446 1.34927500
>>> Te -19.66150000 2.27031446 -1.34927500
>>> Ir -15.72920000 -6.81094339 0.00000000
>>> Te -13.76305000 -5.67578616 1.34927500
>>> Te -13.76305000 5.67578616 -1.34927500
>>> Ir -17.69535000 -3.40547170 0.00000000
>>> Te -15.72920000 4.54062893 1.34927500
>>> Te -15.72920000 -4.54062893 -1.34927500
>>> Ir -15.72920000 0.00000000 0.00000000
>>> Te -13.76305000 1.13515723 1.34927500
>>> Te -13.76305000 -1.13515723 -1.34927500
>>> Ir -17.69535000 3.40547170 0.00000000
>>> Te -15.72920000 -2.27031446 1.34927500
>>> Te -15.72920000 2.27031446 -1.34927500
>>> Ir -11.79690000 -6.81094339 0.00000000
>>> Te -9.83075000 -5.67578616 1.34927500
>>> Te -9.83075000 5.67578616 -1.34927500
>>> Ir -13.76305000 -3.40547170 0.00000000
>>> Te -11.79690000 4.54062893 1.34927500
>>> Te -11.79690000 -4.54062893 -1.34927500
>>> Ir -11.79690000 0.00000000 0.00000000
>>> Te -9.83075000 1.13515723 1.34927500
>>> Te -9.83075000 -1.13515723 -1.34927500
>>> Ir -13.76305000 3.40547170 0.00000000
>>> Te -11.79690000 -2.27031446 1.34927500
>>> Te -11.79690000 2.27031446 -1.34927500
>>> Ir -7.86460000 -6.81094339 0.00000000
>>> Te -5.89845000 -5.67578616 1.34927500
>>> Te -5.89845000 5.67578616 -1.34927500
>>> Ir -9.83075000 -3.40547170 0.00000000
>>> Te -7.86460000 4.54062893 1.34927500
>>> Te -7.86460000 -4.54062893 -1.34927500
>>> Ir -7.86460000 0.00000000 0.00000000
>>> Te -5.89845000 1.13515723 1.34927500
>>> Te -5.89845000 -1.13515723 -1.34927500
>>> Ir -9.83075000 3.40547170 0.00000000
>>> Te -7.86460000 -2.27031446 1.34927500
>>> Te -7.86460000 2.27031446 -1.34927500
>>> Ir -3.93230000 -6.81094339 0.00000000
>>> Te -1.96615000 -5.67578616 1.34927500
>>> Te -1.96615000 5.67578616 -1.34927500
>>> Ir -5.89845000 -3.40547170 0.00000000
>>> Te -3.93230000 4.54062893 1.34927500
>>> Te -3.93230000 -4.54062893 -1.34927500
>>> Ir -3.93230000 0.00000000 0.00000000
>>> Te -1.96615000 1.13515723 1.34927500
>>> Te -1.96615000 -1.13515723 -1.34927500
>>> Ir -5.89845000 3.40547170 0.00000000
>>> Te -3.93230000 -2.27031446 1.34927500
>>> Te -3.93230000 2.27031446 -1.34927500
>>> Pb 0.00000000 0.00000000 3.210853292
>>> Pb 3.93230000 0.00000000 3.210853292
>>> K_POINTS automatic
>>> 2 8 1 0 0 0
>>>
>>> --
>>> Dr. rer. nat. Thomas Brumme
>>> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
>>> Leipzig University
>>> Phillipp-Rosenthal-Strasse 31
>>> 04103 Leipzig
>>>
>>> Tel: +49 (0)341 97 36456
>>>
>>> email: [email protected]
<mailto:[email protected]>
>>>
>>> _______________________________________________
>>> Quantum Espresso is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
>>> users mailing list [email protected]
<mailto:[email protected]>
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> _______________________________________________
> Quantum Espresso is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
> users mailing list [email protected]
<mailto:[email protected]>
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: [email protected]
_______________________________________________
Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
