<div dir="ltr">The partial outcome in the first case is not enough, because one wants to check what the executable is reading from input. What looks weird is:<div>i) from a previous input it seems you specify three k-points, but I can see only two instead</div><div>2) in the two k-points I see there are NaN, this is not possible</div><div>3) even more impossible, </div><div> Smooth grid: 0 G-vectors FFT dimensions: ( 1, 1, 1)</div><div><br></div><div>So either the input contains something really wrong or I can only guess your executable is badly compiled or has for no other reason I can guess serious problems.</div><div>Giovanni<br><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><span style="color:rgb(0,0,0)">-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br><a href="mailto:giovanni.cantele@spin.cnr.it" style="color:rgb(17,85,204)" target="_blank">e-mail: giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" style="color:rgb(17,85,204)" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" style="color:rgb(17,85,204)" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a><br></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno gio 8 set 2022 alle ore 11:13 Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><font size="2" face="Arial"><br></font><div><div>Hi, Giovanni</div><div><div><br></div><div>I used command: pw.x <top.nscf.inp> top.nscf.out&</div><div><br> </div><div>The partial outcome of the out file is shown below,</div><div><br></div><div>...<br> number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0200<br> cart. coord. in units 2pi/alat<br> k( 1) = ( NaN NaN NaN), wk = 0.5000000<br> k( 2) = ( NaN NaN NaN), wk = 0.5000000<br><br> Dense grid: 925237 G-vectors FFT dimensions: ( 75, 75, 360)<br><br> Smooth grid: 0 G-vectors FFT dimensions: ( 1, 1, 1)<br><br> Estimated max dynamical RAM per process > 3.58 GB<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine allocate_fft (1):<br> wrong ngms<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br></div><div><br></div><div><br></div><div>When I used command: mpirun -np 2 pw.x <top.nscf.inp> top.nscf.out&</div><div><br></div><div>The terminal gave me the error below</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine fft_type_set (6):<br> there are processes with no planes. Use pencil decomposition (-pd .true.)<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>Abort(6) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 6) - process 1<br><br></div><div><br></div><div>The compete out file is shown below <br> Program PWSCF v.6.8 starts on 8Sep2022 at 17:10:37 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 2 processors<br><br> MPI processes distributed on 1 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 2<br> 61852 MiB available memory on the printing compute node when the environment starts<br> <br> Waiting for input...<br> Reading input from standard input<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 4<br><br> Atomic positions and unit cell read from directory:<br> ./top.save/<br> Atomic positions from file used, from input discarded<br> <br> file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized<br> file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized<br> file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized<br><br> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation= VDW-DF<br> ( 1 4 4 0 1 0 0)<br> Any further DFT definition will be discarded<br> Please, verify this is what you really want<br><br><br> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> a serial algorithm will be used</div><div><br></div><div>(nothing else)</div><div><br></div><div style="font-size:12px;font-family:"Arial Narrow";padding:2px 0px">------------------ Original ------------------</div><div style="font-size:12px;background-color:rgb(239,239,239);padding:8px"><div><b>From:</b> "Quantum ESPRESSO users Forum" <<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>>;</div><div><b>Date:</b> Thu, Sep 8, 2022 04:49 PM</div><div><b>To:</b> "Quantum ESPRESSO users Forum"<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>;</div><div></div><div><b>Subject:</b> Re: [QE-users] error of band-structure calculations with tpiba_c</div></div><div><br></div><div dir="ltr">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.<div>Giovanni<br><br clear="all"><div><div dir="ltr"><div dir="ltr"><span style="color:rgb(0,0,0)">-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br><a href="mailto:giovanni.cantele@spin.cnr.it" style="color:rgb(17,85,204)" target="_blank">e-mail: giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" style="color:rgb(17,85,204)" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: </span><a href="https://sites.google.com/view/giovanni-cantele/home" style="color:rgb(17,85,204)" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a><br></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno gio 8 set 2022 alle ore 10:21 Jibiao Li <<a href="mailto:jibiaoli@foxmail.com" target="_blank">jibiaoli@foxmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><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;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" target="_blank">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/" title="https://publons.com/researcher/2283103/jibiao-li/" target="_blank"><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-width:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;vertical-align:top;white-space:normal;color:rgb(0,0,0)" size="2" face="Arial"><font face="Arial"><font face="Arial"><span style="font-style:inherit;font-variant-ligatures:inherit;font-variant-caps:inherit;font-variant-numeric:inherit;font-variant-alternates:inherit;font-variant-east-asian:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;margin:0px;padding:0px;border:0px;outline:0px;vertical-align:top"></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: <a href="mailto:giovanni.cant...@spin.cnr.it" target="_blank">giovanni.cant...@spin.cnr.it</a> <<a href="mailto:giovanni.cant...@spin.cnr.it" target="_blank">giovanni.cant...@spin.cnr.it</a>>
>Phone: +39 081 676910
>Skype contact: giocan74
>ResearcherID: <a rel="nofollow" href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a>
>Web page: <a rel="nofollow" href="https://sites.google.com/view/giovanni-cantele/home" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a>
>Il giorno mer 7 set 2022 alle ore 10:32 Jibiao Li <<a href="mailto:jibia...@foxmail.com" target="_blank">jibia...@foxmail.com</a>> 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" <<a href="mailto:giovanni.cant...@spin.cnr.it" target="_blank">giovanni.cant...@spin.cnr.it</a>>;
> *Date:* Wed, Sep 7, 2022 04:19 PM
> *To:* "Quantum ESPRESSO users Forum"<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>;
> *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" target="_blank">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: <a href="mailto:giovanni.cant...@spin.cnr.it" target="_blank">giovanni.cant...@spin.cnr.it</a> <<a href="mailto:giovanni.cant...@spin.cnr.it" target="_blank">giovanni.cant...@spin.cnr.it</a>>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: <a rel="nofollow" href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a>
> Web page: <a rel="nofollow" href="https://sites.google.com/view/giovanni-cantele/home" target="_blank">https://sites.google.com/view/giovanni-cantele/home</a>
>
> Il giorno mer 7 set 2022 alle ore 09:03 Jibiao Li <<a href="mailto:jibia...@foxmail.com" target="_blank">jibia...@foxmail.com</a>>
> 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" target="_blank">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/" target="_blank">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:0px 0px 10px;border-width:0px 0px 1px;border-bottom-style:solid;border-bottom-color:rgb(228,229,230);height:0px;line-height:0;font-size:0px;padding:20px 0px 0px;width:50px" align="left"></div><div> </div>_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div></div></div>_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>