[QE-users] error of band-structure calculations with tpiba_c
Jibiao Li
jibiaoli at foxmail.com
Thu Sep 8 10:53:15 CEST 2022
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
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
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 >>
_______________________________________________
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220908/c9a6deab/attachment.html>
More information about the users
mailing list