[QE-users] error of band-structure calculations with tpiba_c
Giovanni Cantele
giovanni.cantele at spin.cnr.it
Wed Sep 7 10:19:26 CEST 2022
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.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 mer 7 set 2022 alle ore 09:03 Jibiao Li <jibiaoli 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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