[QE-users] error of band-structure calculations with tpiba_c
Lorenzo Paulatto
lorenzo.paulatto at cnrs.fr
Fri Sep 9 12:28:29 CEST 2022
It looks like there is something wrong with your planewaves grid:
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 4197 0 0 925237 0 0
Which may be caused, or linked to, the fact that your k-points
coordinates are NaN
k( 1) = ( NaN NaN NaN), wk = 0.5000000
k( 2) = ( NaN NaN NaN), wk = 0.5000000
This may result from a very strange input, or from some
incompatibilities from the mathematical libraries you have used to
compile the code. I see you are using "tpiba_c" but you did not specify
the weight of the kpoint, which mean you generated a grid of zero
points. Please fix your input:
tpiba_c :
Used for band-structure contour plots.
k-points are in units of 2/pi/a./ nks must be 3.
3 k-points k_0, k_1, and k_2 specify a rectangle
in reciprocal space of vertices k_0, k_1, k_2,
k_1 + k_2 - k_0: k_0 + \alpha (k_1-k_0)+
\beta (k_2-k_0) with 0 <\alpha,\beta < 1.
The code produces a uniform mesh n1 x n2
k points in this rectangle. n1 and n2 are
the weights of k_1 and k_2. The weight of k_0
is not used.
hth
On 09/09/2022 04:04, Jibiao Li wrote:
>
> Dear Giovanni,
>
> I used command: pw.x <top.nscf.inp> top.nscf.out& The complete
> outcome file contains:
>
> Program PWSCF v.6.8 starts on 9Sep2022 at 10: 0:51
>
> 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 1 processors
>
> MPI processes distributed on 1 nodes
> 61896 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
>
>
> G-vector sticks info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Sum 4197 0 0 925237 0 0
>
> Using Slab Decomposition
>
>
>
> bravais-lattice index = 6
> lattice parameter (alat) = 10.8334 a.u.
> unit-cell volume = 5721.5014 (a.u.)^3
> number of atoms/cell = 26
> number of atomic types = 3
> number of electrons = 346.00
> number of Kohn-Sham states= 208
> kinetic-energy cutoff = 49.0000 Ry
> charge density cutoff = 451.0000 Ry
> Exchange-correlation= VDW-DF
> ( 1 4 4 0 1 0 0)
>
> celldm(1)= 10.833426 celldm(2)= 0.000000 celldm(3)= 4.500000
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
>
> crystal axes: (cart. coord. in units of alat)
> a(1) = ( 1.000000 0.000000 0.000000 )
> a(2) = ( 0.000000 1.000000 0.000000 )
> a(3) = ( 0.000000 0.000000 4.500000 )
>
> reciprocal axes: (cart. coord. in units 2 pi/alat)
> b(1) = ( 1.000000 0.000000 0.000000 )
> b(2) = ( 0.000000 1.000000 0.000000 )
> b(3) = ( 0.000000 0.000000 0.222222 )
>
>
> PseudoPot. # 1 for O read from file:
> /home/jibiaoli/pseudo/PAW/O.pbe-n-kjpaw_psl.1.0.0.UPF
> MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a
> Pseudo is Projector augmented-wave + core cor, Zval = 6.0
> Generated using "atomic" code by A. Dal Corso v.6.3
> Shape of augmentation charge: PSQ
> Using radial grid of 1095 points, 4 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> Q(r) pseudized with 0 coefficients
>
>
> PseudoPot. # 2 for C read from file:
> /home/jibiaoli/pseudo/PAW/C.pbe-n-kjpaw_psl.1.0.0.UPF
> MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
> Pseudo is Projector augmented-wave + core cor, Zval = 4.0
> Generated using "atomic" code by A. Dal Corso v.6.3
> Shape of augmentation charge: PSQ
> Using radial grid of 1073 points, 4 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> Q(r) pseudized with 0 coefficients
>
>
> PseudoPot. # 3 for Fe read from file:
> /home/jibiaoli/pseudo/PAW/Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
> MD5 check sum: fc81f059e5c5069939230b1155715ae8
> Pseudo is Projector augmented-wave + core cor, Zval = 16.0
> Generated using "atomic" code by A. Dal Corso v.6.3
> Shape of augmentation charge: PSQ
> Using radial grid of 1191 points, 6 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> l(5) = 2
> l(6) = 2
> Q(r) pseudized with 0 coefficients
>
>
> atomic species valence mass pseudopotential
> O 6.00 15.99900 O ( 1.00)
> C 4.00 12.01070 C ( 1.00)
> Fe 16.00 55.85000 Fe( 1.00)
>
> Starting magnetic structure
> atomic species magnetization
> O -0.100
> C -0.100
> Fe 1.000
>
> 8 Sym. Ops. (no inversion) found
>
>
>
> Cartesian axes
>
> site n. atom positions (alat units)
> 1 O tau( 1) = ( 0.4999998 0.4999998
> 1.6399030 )
> 2 C tau( 2) = ( 0.4999998 0.4999998
> 1.4373709 )
> 3 C tau( 3) = ( 0.2497501 0.2497501
> 1.0766269 )
> 4 C tau( 4) = ( 0.2497501 0.7502495
> 1.0766269 )
> 5 C tau( 5) = ( 0.7502495 0.2497501
> 1.0766269 )
> 6 C tau( 6) = ( 0.7502495 0.7502495
> 1.0766269 )
> 7 Fe tau( 7) = ( 0.0000000 0.0000000
> 1.0525468 )
> 8 Fe tau( 8) = ( 0.0000000 0.4999998
> 1.0497436 )
> 9 Fe tau( 9) = ( 0.4999998 0.0000000
> 1.0497436 )
> 10 Fe tau( 10) = ( 0.4999998 0.4999998
> 1.1232096 )
> 11 Fe tau( 11) = ( 0.2536398 0.2536398
> 0.7553170 )
> 12 Fe tau( 12) = ( 0.2536398 0.7463598
> 0.7553170 )
> 13 Fe tau( 13) = ( 0.7463598 0.2536398
> 0.7553170 )
> 14 Fe tau( 14) = ( 0.7463598 0.7463598
> 0.7553170 )
> 15 Fe tau( 15) = ( 0.0000000 0.0000000
> 0.4999998 )
> 16 Fe tau( 16) = ( 0.0000000 0.4999998
> 0.4999998 )
> 17 Fe tau( 17) = ( 0.4999998 0.0000000
> 0.4999998 )
> 18 Fe tau( 18) = ( 0.4999998 0.4999998
> 0.4999998 )
> 19 Fe tau( 19) = ( 0.2499999 0.2499999
> 0.2499999 )
> 20 Fe tau( 20) = ( 0.2499999 0.7499997
> 0.2499999 )
> 21 Fe tau( 21) = ( 0.7499997 0.2499999
> 0.2499999 )
> 22 Fe tau( 22) = ( 0.7499997 0.7499997
> 0.2499999 )
> 23 Fe tau( 23) = ( 0.0000000 0.0000000
> 0.0000000 )
> 24 Fe tau( 24) = ( 0.0000000 0.4999998
> 0.0000000 )
> 25 Fe tau( 25) = ( 0.4999998 0.0000000
> 0.0000000 )
> 26 Fe tau( 26) = ( 0.4999998 0.4999998
> 0.0000000 )
>
> 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)
> ------------------------------------------------------------------------
>
> 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:* Thu, Sep 8, 2022 05:55 PM
> *To:* "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
> *Subject:* Re: [QE-users] error of band-structure calculations with
> tpiba_c
>
> 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:
> i) from a previous input it seems you specify three k-points, but I
> can see only two instead
> 2) in the two k-points I see there are NaN, this is not possible
> 3) even more impossible,
> Smooth grid: 0 G-vectors FFT dimensions: ( 1, 1, 1)
>
> 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.
> 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 <mailto: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 11:13 Jibiao Li
> <jibiaoli at foxmail.com> ha scritto:
>
>
> 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
> <mailto: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
> <https://www.scopus.com/authid/detail.uri?authorId=54944118000>
>
> Web of Science Research ID: F-1905-2016
> <https://publons.com/researcher/2283103/jibiao-li/>
>
> >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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> _______________________________________________
> 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
> <http://www.max-centre.eu>)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> _______________________________________________
> 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 listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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