Dear All,
I used the right form below for kpoint generation in nscf calculations, but it
gave me an error in routine cdiaghg. Can any one tell me how to remove
this error?
K_POINTS tpiba_c
3
0.0 0.0 0.0 1
0.5 0.0 0.0 20
0.0 0.5 0.0 20
... ...
Starting wfcs are 224 randomized atomic wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (793):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Jibiao Li
>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 >> >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
athttp://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 1The 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
athttp://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_cThe 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
instead2) 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
<mailto: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 <mailto: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
<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...@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
>>
------------------------------------------------------------------------
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and economic cooperation amongst peoples
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