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 &quot;atomic&quot; 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 &quot;atomic&quot; 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 &quot;atomic&quot; 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.cant...@spin.cnr.it>;
Date: Thu, Sep 8, 2022 05:55 PM
To: "Quantum ESPRESSO users Forum"<users@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.cant...@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 <jibia...@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.cant...@spin.cnr.it>;
Date: Thu, Sep 8, 2022 04:49 PM
To: "Quantum ESPRESSO users Forum"<users@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.cant...@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 <jibia...@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...@spin.cnr.it <giovanni.cant...@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...@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 >
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...@spin.cnr.it
<giovanni.cant...@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...@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
>>
_______________________________________________
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@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 list users@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 list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users