[QE-users] error of band-structure calculations with tpiba_c
Giovanni Cantele
giovanni.cantele at spin.cnr.it
Wed Sep 7 10:42:18 CEST 2022
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.
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 10:32 Jibiao Li <jibiaoli 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.cantele 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.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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>
> _______________________________________________
> 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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