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: [email protected] <[email protected]> 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 <[email protected]> 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
