[QE-users] error of band-structure calculations with tpiba_c
Giovanni Cantele
giovanni.cantele at spin.cnr.it
Thu Sep 8 11:10:24 CEST 2022
Ok, but does top.nscf.out contains only the error message or also the other
information that is usually printed before this kind of error messages are
given
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 10:53 Jibiao Li <jibiaoli at foxmail.com> ha
scritto:
> Hi, Giovanni
> I used command: mpirun -np 2 pw.x <top.nscf.inp> top.nscf.out&
> and command simply pw.x <top.nscf.inp> top.nscf.out&
>
> They gave me the same error
>
> ------------------ Original ------------------
> *From:* "Quantum ESPRESSO users Forum" <giovanni.cantele at spin.cnr.it>;
> *Date:* Thu, Sep 8, 2022 04:49 PM
> *To:* "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
> *Subject:* Re: [QE-users] error of band-structure calculations with
> tpiba_c
>
> 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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>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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