<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><font size="2" face="Arial"> </font><font size="2"><span style="font-family: Arial;">Dear Giovanni,</span></font></div><pre><font size="2"><span style="font-family: Arial;">>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.
<br>The error below remains even if I used only one cpu. Any idea?<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine fft_type_set (6):<br> there are processes with no planes. Use pencil decomposition (-pd .true.)<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</span></font></pre><hr style="margin: 0px 0px 10px; border-color: currentcolor currentcolor rgb(228, 229, 230); border-style: none none solid; border-width: 0px 0px 1px; border-image: none 100% / 1 / 0 stretch; line-height: 0; font-size: 0px; padding: 20px 0px 0px; width: 50px;" align="left"><p><font size="2"><span style="font-family: Arial;">Jibiao Li</span></font></p><p><font size="2"><span style="font-family: Arial;">Department of Materials Science and Engineering</span></font></p><p><font size="2"><span style="font-family: Arial;">Yangtze Normal University</span></font></p><p><font size="2"><span style="font-family: Arial;">Juxian Avenue 16, Fuling, Chongqing, China 408100</span></font></p><p><font size="2"><span style="font-family: Arial;">Scopus Research ID: <a href="https://www.scopus.com/authid/detail.uri?authorId=54944118000">54944118000</a></span></font></p><p><font size="1" face="Arial"><font size="2">Web of Science Research ID: </font><span style="border: 1px none windowtext; padding: 0px;"><a href="https://publons.com/researcher/2283103/jibiao-li/" target="_blank" title="https://publons.com/researcher/2283103/jibiao-li/" style=""><font size="2">F-1905-2016</font></a></span></font></p><font style="font-family: Arial; font-size: small; margin: 0px; padding: 0px; border: 0px; outline-style: initial; outline-width: 0px; font-variant-numeric: inherit; font-variant-east-asian: inherit; font-stretch: inherit; line-height: inherit; vertical-align: top; -webkit-font-smoothing: antialiased; white-space: normal; color: rgb(0, 0, 0) !important;" size="2" face="Arial"><font face="Arial"><font face="Arial"><span style="font-style: inherit; font-variant: inherit; font-weight: inherit; font-stretch: inherit; line-height: inherit; margin: 0px; padding: 0px; border: 0px; outline: 0px; vertical-align: top; -webkit-font-smoothing: antialiased;"></span></font></font></font><pre>>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...@spin.cnr.it <giovanni.cant...@spin.cnr.it>
>Phone: +39 081 676910
>Skype contact: giocan74
>ResearcherID: <a rel="nofollow" href="http://www.researcherid.com/rid/A-1951-2009">http://www.researcherid.com/rid/A-1951-2009</a>
>Web page: <a rel="nofollow" href="https://sites.google.com/view/giovanni-cantele/home">https://sites.google.com/view/giovanni-cantele/home</a>
>Il giorno mer 7 set 2022 alle ore 10:32 Jibiao Li <jibia...@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...@spin.cnr.it>;
> *Date:* Wed, Sep 7, 2022 04:19 PM
> *To:* "Quantum ESPRESSO users Forum"<users@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
> <a rel="nofollow" href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1514">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1514</a>
> 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...@spin.cnr.it <giovanni.cant...@spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: <a rel="nofollow" href="http://www.researcherid.com/rid/A-1951-2009">http://www.researcherid.com/rid/A-1951-2009</a>
> Web page: <a rel="nofollow" href="https://sites.google.com/view/giovanni-cantele/home">https://sites.google.com/view/giovanni-cantele/home</a>
>
> Il giorno mer 7 set 2022 alle ore 09:03 Jibiao Li <jibia...@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
>> <<a rel="nofollow" href="https://www.scopus.com/authid/detail.uri?authorId=54944118000">https://www.scopus.com/authid/detail.uri?authorId=54944118000</a>>
>>
>> Web of Science Research ID: F-1905-2016
>> <<a rel="nofollow" href="https://publons.com/researcher/2283103/jibiao-li/">https://publons.com/researcher/2283103/jibiao-li/</a>>
>>
>> &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
>></pre><div><hr style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;" align="left"></div><div> </div>