[QE-users] error of band-structure calculations with tpiba_c
Jibiao Li
jibiaoli at foxmail.com
Fri Sep 9 04:04:22 CEST 2022
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
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
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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_______________________________________________
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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