[QE-users] error of band-structure calculations with tpiba_c
Jibiao Li
jibiaoli at foxmail.com
Thu Sep 8 11:13:48 CEST 2022
Hi, Giovanni
I used command: pw.x <top.nscf.inp> top.nscf.out&
The partial outcome of the out file is shown below,
...
number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( NaN NaN NaN), wk = 0.5000000
k( 2) = ( NaN NaN NaN), wk = 0.5000000
Dense grid: 925237 G-vectors FFT dimensions: ( 75, 75, 360)
Smooth grid: 0 G-vectors FFT dimensions: ( 1, 1, 1)
Estimated max dynamical RAM per process > 3.58 GB
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine allocate_fft (1):
wrong ngms
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
When I used command: mpirun -np 2 pw.x <top.nscf.inp> top.nscf.out&
The terminal gave me the error below
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition (-pd .true.)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Abort(6) on node 1 (rank 1 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 6) - process 1
The compete out file is shown below
Program PWSCF v.6.8 starts on 8Sep2022 at 17:10:37
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 2
61852 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Atomic positions and unit cell read from directory:
./top.save/
Atomic positions from file used, from input discarded
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= VDW-DF
( 1 4 4 0 1 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
(nothing else)
------------------ Original ------------------
From: "Quantum ESPRESSO users Forum" <giovanni.cantele at spin.cnr.it>;
Date: Thu, Sep 8, 2022 04:49 PM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
Subject: Re: [QE-users] error of band-structure calculations with tpiba_c
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.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
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 gio 8 set 2022 alle ore 10:21 Jibiao Li <jibiaoli at foxmail.com> ha scritto:
Dear Giovanni,
>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.
The error below remains even if I used only one cpu. Any idea?
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition (-pd .true.)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research ID: F-1905-2016
>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... at spin.cnr.it <giovanni.cant... 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 <jibia... 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.cant... 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.cant... at spin.cnr.it <giovanni.cant... 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 <jibia... 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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