[QE-users] error of band-structure calculations with tpiba_c
Jibiao Li
jibiaoli at foxmail.com
Thu Sep 8 10:21:39 CEST 2022
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
Web of Science Research ID: F-1905-2016
>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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