[QE-users] error of band-structure calculations with tpiba_c
Giovanni Cantele
giovanni.cantele at spin.cnr.it
Thu Sep 8 10:49:51 CEST 2022
May I see the command and/or the submission script you use to launch pw.x?
Also, please provide the full pw.x output header (printed before the error
message), if any.
Giovanni
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home
Il giorno gio 8 set 2022 alle ore 10:21 Jibiao Li <jibiaoli at foxmail.com> ha
scritto:
> Dear Giovanni,
>
> >That error should mean that you're using more cpus than the dimension of
> >the FFT grid along the z direction. Reducing the number of cpus should fix
> >the error.
> The error below remains even if I used only one cpu. Any idea?
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine fft_type_set (6):
> there are processes with no planes. Use pencil decomposition (-pd .true.)
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> ------------------------------
>
> Jibiao Li
>
> Department of Materials Science and Engineering
>
> Yangtze Normal University
>
> Juxian Avenue 16, Fuling, Chongqing, China 408100
>
> Scopus Research ID: 54944118000
> <https://www.scopus.com/authid/detail.uri?authorId=54944118000>
>
> Web of Science Research ID: F-1905-2016
> <https://publons.com/researcher/2283103/jibiao-li/>
>
> >Giovanni Cantele, PhD
> >CNR-SPIN
> >c/o Dipartimento di Fisica
> >Universita' di Napoli "Federico II"
> >Complesso Universitario M. S. Angelo - Ed. 6
> >Via Cintia, I-80126, Napoli, Italy
> >e-mail: giovanni.cant... at spin.cnr.it <giovanni.cant... at spin.cnr.it>
> >Phone: +39 081 676910
> >Skype contact: giocan74
>
> >ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> >Web page: https://sites.google.com/view/giovanni-cantele/home
>
> >Il giorno mer 7 set 2022 alle ore 10:32 Jibiao Li <jibia... at foxmail.com> ha
> scritto:
>
> >
> > Dear Giovanni,
> >
> > When I set all weights to 1.0, the calculation gave the error below
> >
> > K_POINTS tpiba_c
> > 3
> > 0.0 0.0 0.0 1.0
> > 0.5 0.0 0.0 1.0
> > 0.0 0.5 0.0 1.0
> >
> >
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > Error in routine fft_type_set (6):
> > there are processes with no planes. Use pencil decomposition (-pd .true.)
> >
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > Any idea to remove this error?
> > ------------------------------
> >
> > Jibiao Li
> >
> > Department of Materials Science and Engineering
> >
> > Yangtze Normal University
> >
> > Juxian Avenue 16, Fuling, Chongqing, China 408100
> >
> > ------------------ Original ------------------
> > *From:* "Quantum ESPRESSO users Forum" <giovanni.cant... at spin.cnr.it>;
> > *Date:* Wed, Sep 7, 2022 04:19 PM
> > *To:* "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
> > *Subject:* Re: [QE-users] error of band-structure calculations with
> > tpiba_c
> >
> > Dear Jibiao Li,
> >
> > I'm not very sure but I think that in specifying the k points in any
> > format weights are mandatory even if not used.
> >
> > As specified in the documentation
> > https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1514
> > In a non-scf calculation, weights do not affect the results.
> > If you just need eigenvalues and eigenvectors (for instance,
> > for a band-structure plot), weights can be set to any value
> > (for instance all equal to 1).
> >
> > So, it is understood that you can set all weights to 1.0 or any other
> > value for band structure calculations, but you must
> > specify some value.
> >
> > Giovanni
> >
> > --
> >
> > Giovanni Cantele, PhD
> > CNR-SPIN
> > c/o Dipartimento di Fisica
> > Universita' di Napoli "Federico II"
> > Complesso Universitario M. S. Angelo - Ed. 6
> > Via Cintia, I-80126, Napoli, Italy
> > e-mail: giovanni.cant... at spin.cnr.it <giovanni.cant... at spin.cnr.it>
> > Phone: +39 081 676910
> > Skype contact: giocan74
> >
> > ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> > Web page: https://sites.google.com/view/giovanni-cantele/home
> >
> > Il giorno mer 7 set 2022 alle ore 09:03 Jibiao Li <jibia... at foxmail.com>
> > ha scritto:
> >
> >> Dear All,
> >>
> >> I am trying to do calculations for band-structure contour plots by using
> >> tpiba_c,
> >> but the calculation stopped and give an error below:
> >>
> >>
> >>
> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >> t
> >> ask # 9 from card_kpoints : error # 1
> >> end of file while reading tpiba k points
> >>
> >>
> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >> Something wrong with my input format below?
> >>
> >> K_POINTS tpiba_c
> >> 3
> >> 0.0 0.0 0.0
> >> 0.5 0.0 0.0
> >> 0.0 0.5 0.0
> >>
> >> I look forward to receiving your solution.
> >>
> >>
> >> ------------------------------
> >>
> >> Jibiao Li
> >>
> >> Department of Materials Science and Engineering
> >>
> >> Yangtze Normal University
> >>
> >> Juxian Avenue 16, Fuling, Chongqing, China 408100
> >>
> >> Scopus Research ID: 54944118000
> >> <https://www.scopus.com/authid/detail.uri?authorId=54944118000>
> >>
> >> Web of Science Research ID: F-1905-2016
> >> <https://publons.com/researcher/2283103/jibiao-li/>
> >>
> >> &CONTROL
> >> calculation = 'nscf' ,
> >> restart_mode = 'from_scratch' ,
> >> outdir = './' ,
> >> pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
> >> prefix = 'top' ,
> >> tstress = .true. ,
> >> tprnfor = .true. ,
> >> /
> >> &SYSTEM
> >> ibrav = 6,
> >> celldm(1) = 10.833426245,
> >> celldm(3) = 4.5,
> >> nat = 26,
> >> ntyp = 3,
> >> ecutwfc = 49 ,
> >> ecutrho = 451 ,
> >> nspin = 2,
> >> starting_magnetization(1) = -0.1,
> >> starting_magnetization(2) = -0.1,
> >> starting_magnetization(3) = 2.5,
> >> input_dft = 'vdw-df' ,
> >> occupations = 'smearing' ,
> >> degauss = 0.02D0 ,
> >> smearing = 'methfessel-paxton' ,
> >> /
> >> &ELECTRONS
> >> electron_maxstep = 299,
> >> mixing_beta = 0.2D0 ,
> >> diagonalization = 'david' ,
> >> /
> >> ATOMIC_SPECIES
> >> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
> >> C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF
> >> Fe 55.85 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
> >> ATOMIC_POSITIONS angstrom
> >> O 2.8664000000 2.8664000000 9.4012394775
> >> C 2.8664000000 2.8664000000 8.2401634402
> >> C 1.4317679395 1.4317679395 6.1720891643
> >> C 1.4317679395 4.3010320605 6.1720891643
> >> C 4.3010320605 1.4317679395 6.1720891643
> >> C 4.3010320605 4.3010320605 6.1720891643
> >> Fe 0.0000000000 0.0000000000 6.0340426424
> >> Fe 0.0000000000 2.8664000000 6.0179725127
> >> Fe 2.8664000000 0.0000000000 6.0179725127
> >> Fe 2.8664000000 2.8664000000 6.4391387456
> >> Fe 1.4540668643 1.4540668643 4.3300831677
> >> Fe 1.4540668643 4.2787331357 4.3300831677
> >> Fe 4.2787331357 1.4540668643 4.3300831677
> >> Fe 4.2787331357 4.2787331357 4.3300831677
> >> Fe 0.0000000000 0.0000000000 2.8664000000 0
> >> 0 0
> >> Fe 0.0000000000 2.8664000000 2.8664000000 0
> >> 0 0
> >> Fe 2.8664000000 0.0000000000 2.8664000000 0
> >> 0 0
> >> Fe 2.8664000000 2.8664000000 2.8664000000 0
> >> 0 0
> >> Fe 1.4332000000 1.4332000000 1.4332000000 0
> >> 0 0
> >> Fe 1.4332000000 4.2996000000 1.4332000000 0
> >> 0 0
> >> Fe 4.2996000000 1.4332000000 1.4332000000 0
> >> 0 0
> >> Fe 4.2996000000 4.2996000000 1.4332000000 0
> >> 0 0
> >> Fe 0.0000000000 0.0000000000 0.0000000000 0
> >> 0 0
> >> Fe 0.0000000000 2.8664000000 0.0000000000 0
> >> 0 0
> >> Fe 2.8664000000 0.0000000000 0.0000000000 0
> >> 0 0
> >> Fe 2.8664000000 2.8664000000 0.0000000000 0
> >> 0 0
> >> K_POINTS tpiba_c
> >> 3
> >> 0.0 0.0 0.0
> >> 0.5 0.0 0.0
> >> 0.0 0.5 0.0
> >>
>
> ------------------------------
>
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