<html data-lt-installed="true">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>It looks like there is something wrong with your planewaves grid:</p>
<p><font size="2"><span style="font-family: Arial;"> G-vector
sticks info<br>
--------------------<br>
sticks: dense smooth PW G-vecs: dense
smooth PW<br>
Sum 4197 0 0
925237 0 0</span></font></p>
<p><font size="2"><span style="font-family: Arial;">Which may be
caused, or linked to, the fact that your k-points coordinates
are NaN</span></font></p>
<p><font size="2"><span style="font-family: Arial;"> k( 1)
= ( NaN NaN NaN), wk = 0.5000000<br>
k( 2) = ( NaN NaN NaN), wk
= 0.5000000</span></font></p>
<p><font size="2"><span style="font-family: Arial;">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:</span></font></p>
<dl style="margin-left: 1.5em;">
<dt><tt><span class="flag">tpiba_c</span> :</tt></dt>
<dd>
<pre style="margin-top: 0em; margin-bottom: -1em;">Used for band-structure contour plots.
k-points are in units of 2 <i>pi/a.</i> 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.</pre>
</dd>
<dd>
<pre style="margin-top: 0em; margin-bottom: -1em;">
</pre>
</dd>
</dl>
<p><font size="2"><span style="font-family: Arial;"></span></font><font
size="2"><span style="font-family: Arial;"></span></font></p>
<div class="moz-cite-prefix">hth<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 09/09/2022 04:04, Jibiao Li wrote:<br>
</div>
<blockquote type="cite"
cite="mid:tencent_F2EB35E8501BB03DE9FF23A3F5C507B4F707@qq.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<br>
<div><font size="2" face="Arial"><span style="color:rgb(0,0,0)">Dear
Giovanni,</span></font></div>
<div><font size="2"><span style="font-family: Arial;"><span
style="color:rgb(0,0,0)"><br>
</span></span></font></div>
<div><font size="2"><span style="font-family: Arial;">I used
command: pw.x <top.nscf.inp> top.nscf.out& The
complete outcome file contains:<br>
</span></font></div>
<div><font size="2"><span style="font-family: Arial;"><br>
</span></font></div>
<font size="2"><span style="font-family: Arial;"> Program
PWSCF v.6.8 starts on 9Sep2022 at 10: 0:51 <br>
<br>
This program is part of the open-source Quantum ESPRESSO
suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. <a class="moz-txt-link-freetext" href="Phys.:Condens">Phys.:Condens</a>. Matter 21
395502 (2009);<br>
"P. Giannozzi et al., J. <a class="moz-txt-link-freetext" href="Phys.:Condens">Phys.:Condens</a>. Matter 29
465901 (2017);<br>
"P. Giannozzi et al., J. Chem. Phys. 152 154105
(2020);<br>
URL <a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>
in publications or presentations arising from this work.
More details at<br>
<a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 1 processors<br>
<br>
MPI processes distributed on 1 nodes<br>
61896 MiB available memory on the printing compute node
when the environment starts<br>
<br>
Waiting for input...<br>
Reading input from standard input<br>
<br>
Current dimensions of program PWSCF are:<br>
Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) = 4<br>
<br>
Atomic positions and unit cell read from directory:<br>
./top.save/<br>
Atomic positions from file used, from input discarded<br>
<br>
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P
renormalized<br>
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P
renormalized<br>
file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P
3D renormalized<br>
<br>
IMPORTANT: XC functional enforced from input :<br>
Exchange-correlation= VDW-DF<br>
( 1 4 4 0 1 0 0)<br>
Any further DFT definition will be discarded<br>
Please, verify this is what you really want<br>
<br>
<br>
Subspace diagonalization in iterative solution of the
eigenvalue problem:<br>
a serial algorithm will be used<br>
<br>
<br>
G-vector sticks info<br>
--------------------<br>
sticks: dense smooth PW G-vecs: dense
smooth PW<br>
Sum 4197 0 0
925237 0 0<br>
<br>
Using Slab Decomposition<br>
<br>
<br>
<br>
bravais-lattice index = 6<br>
lattice parameter (alat) = 10.8334 a.u.<br>
unit-cell volume = 5721.5014 (a.u.)^3<br>
number of atoms/cell = 26<br>
number of atomic types = 3<br>
number of electrons = 346.00<br>
number of Kohn-Sham states= 208<br>
kinetic-energy cutoff = 49.0000 Ry<br>
charge density cutoff = 451.0000 Ry<br>
Exchange-correlation= VDW-DF<br>
( 1 4 4 0 1 0 0)<br>
<br>
celldm(1)= 10.833426 celldm(2)= 0.000000
celldm(3)= 4.500000<br>
celldm(4)= 0.000000 celldm(5)= 0.000000
celldm(6)= 0.000000<br>
<br>
crystal axes: (cart. coord. in units of alat)<br>
a(1) = ( 1.000000 0.000000 0.000000 ) <br>
a(2) = ( 0.000000 1.000000 0.000000 ) <br>
a(3) = ( 0.000000 0.000000 4.500000 ) <br>
<br>
reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
b(1) = ( 1.000000 0.000000 0.000000 ) <br>
b(2) = ( 0.000000 1.000000 0.000000 ) <br>
b(3) = ( 0.000000 0.000000 0.222222 ) <br>
<br>
<br>
PseudoPot. # 1 for O read from file:<br>
/home/jibiaoli/pseudo/PAW/O.pbe-n-kjpaw_psl.1.0.0.UPF<br>
MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a<br>
Pseudo is Projector augmented-wave + core cor, Zval =
6.0<br>
Generated using "atomic" code by A. Dal
Corso v.6.3<br>
Shape of augmentation charge: PSQ<br>
Using radial grid of 1095 points, 4 beta functions with:
<br>
l(1) = 0<br>
l(2) = 0<br>
l(3) = 1<br>
l(4) = 1<br>
Q(r) pseudized with 0 coefficients <br>
<br>
<br>
PseudoPot. # 2 for C read from file:<br>
/home/jibiaoli/pseudo/PAW/C.pbe-n-kjpaw_psl.1.0.0.UPF<br>
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d<br>
Pseudo is Projector augmented-wave + core cor, Zval =
4.0<br>
Generated using "atomic" code by A. Dal
Corso v.6.3<br>
Shape of augmentation charge: PSQ<br>
Using radial grid of 1073 points, 4 beta functions with:
<br>
l(1) = 0<br>
l(2) = 0<br>
l(3) = 1<br>
l(4) = 1<br>
Q(r) pseudized with 0 coefficients <br>
<br>
<br>
PseudoPot. # 3 for Fe read from file:<br>
/home/jibiaoli/pseudo/PAW/Fe.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
MD5 check sum: fc81f059e5c5069939230b1155715ae8<br>
Pseudo is Projector augmented-wave + core cor, Zval =
16.0<br>
Generated using "atomic" code by A. Dal
Corso v.6.3<br>
Shape of augmentation charge: PSQ<br>
Using radial grid of 1191 points, 6 beta functions with:
<br>
l(1) = 0<br>
l(2) = 0<br>
l(3) = 1<br>
l(4) = 1<br>
l(5) = 2<br>
l(6) = 2<br>
Q(r) pseudized with 0 coefficients <br>
<br>
<br>
atomic species valence mass pseudopotential<br>
O 6.00 15.99900 O ( 1.00)<br>
C 4.00 12.01070 C ( 1.00)<br>
Fe 16.00 55.85000 Fe( 1.00)<br>
<br>
Starting magnetic structure <br>
atomic species magnetization<br>
O -0.100<br>
C -0.100<br>
Fe 1.000<br>
<br>
8 Sym. Ops. (no inversion) found<br>
<br>
<br>
<br>
Cartesian axes<br>
<br>
site n. atom positions (alat units)<br>
1 O tau( 1) = ( 0.4999998
0.4999998 1.6399030 )<br>
2 C tau( 2) = ( 0.4999998
0.4999998 1.4373709 )<br>
3 C tau( 3) = ( 0.2497501
0.2497501 1.0766269 )<br>
4 C tau( 4) = ( 0.2497501
0.7502495 1.0766269 )<br>
5 C tau( 5) = ( 0.7502495
0.2497501 1.0766269 )<br>
6 C tau( 6) = ( 0.7502495
0.7502495 1.0766269 )<br>
7 Fe tau( 7) = ( 0.0000000
0.0000000 1.0525468 )<br>
8 Fe tau( 8) = ( 0.0000000
0.4999998 1.0497436 )<br>
9 Fe tau( 9) = ( 0.4999998
0.0000000 1.0497436 )<br>
10 Fe tau( 10) = ( 0.4999998
0.4999998 1.1232096 )<br>
11 Fe tau( 11) = ( 0.2536398
0.2536398 0.7553170 )<br>
12 Fe tau( 12) = ( 0.2536398
0.7463598 0.7553170 )<br>
13 Fe tau( 13) = ( 0.7463598
0.2536398 0.7553170 )<br>
14 Fe tau( 14) = ( 0.7463598
0.7463598 0.7553170 )<br>
15 Fe tau( 15) = ( 0.0000000
0.0000000 0.4999998 )<br>
16 Fe tau( 16) = ( 0.0000000
0.4999998 0.4999998 )<br>
17 Fe tau( 17) = ( 0.4999998
0.0000000 0.4999998 )<br>
18 Fe tau( 18) = ( 0.4999998
0.4999998 0.4999998 )<br>
19 Fe tau( 19) = ( 0.2499999
0.2499999 0.2499999 )<br>
20 Fe tau( 20) = ( 0.2499999
0.7499997 0.2499999 )<br>
21 Fe tau( 21) = ( 0.7499997
0.2499999 0.2499999 )<br>
22 Fe tau( 22) = ( 0.7499997
0.7499997 0.2499999 )<br>
23 Fe tau( 23) = ( 0.0000000
0.0000000 0.0000000 )<br>
24 Fe tau( 24) = ( 0.0000000
0.4999998 0.0000000 )<br>
25 Fe tau( 25) = ( 0.4999998
0.0000000 0.0000000 )<br>
26 Fe tau( 26) = ( 0.4999998
0.4999998 0.0000000 )<br>
<br>
number of k points= 2 Methfessel-Paxton smearing,
width (Ry)= 0.0200<br>
cart. coord. in units 2pi/alat<br>
k( 1) = ( NaN NaN NaN), wk
= 0.5000000<br>
k( 2) = ( NaN NaN NaN), wk
= 0.5000000<br>
<br>
Dense grid: 925237 G-vectors FFT dimensions: (
75, 75, 360)<br>
<br>
Smooth grid: 0 G-vectors FFT dimensions: (
1, 1, 1)<br>
<br>
Estimated max dynamical RAM per process > 3.58
GB<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine allocate_fft (1):<br>
wrong ngms<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
</span></font>
<div><font size="2"><span style="font-family: Arial;">
stopping ...</span></font></div>
<div><font size="2"><span style="font-family: Arial;"><br>
</span></font></div>
<div><font size="2"><span style="font-family: Arial;"><br>
</span></font></div>
<div><font size="2"><span style="font-family: Arial;"><br>
</span></font>
<div><font size="2"><span style="font-family: Arial;">When I
used command: mpirun -np 2 pw.x <top.nscf.inp>
top.nscf.out&</span></font></div>
<div><font size="2"><span style="font-family: Arial;"><br>
</span></font></div>
<div><font size="2"><span style="font-family: Arial;">The
terminal gave me the error below</span></font></div>
<div><font size="2"><span style="font-family: Arial;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine fft_type_set (6):<br>
there are processes with no planes. Use pencil
decomposition (-pd .true.)<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
Abort(6) on node 1 (rank 1 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 6) - process 1<br>
<br>
</span></font></div>
<div><font size="2"><span style="font-family: Arial;"><br>
</span></font></div>
<div><font size="2"><span style="font-family: Arial;">The
compete out file is shown below <br>
Program PWSCF v.6.8 starts on 8Sep2022 at 17:10:37 <br>
<br>
This program is part of the open-source Quantum
ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. <a class="moz-txt-link-freetext" href="Phys.:Condens">Phys.:Condens</a>. Matter 21
395502 (2009);<br>
"P. Giannozzi et al., J. <a class="moz-txt-link-freetext" href="Phys.:Condens">Phys.:Condens</a>. Matter 29
465901 (2017);<br>
"P. Giannozzi et al., J. Chem. Phys. 152 154105
(2020);<br>
URL <a href="http://www.quantum-espresso.org"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.quantum-espresso.org</a>",
<br>
in publications or presentations arising from this
work. More details at<br>
<a href="http://www.quantum-espresso.org/quote"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 2 processors<br>
<br>
MPI processes distributed on 1 nodes<br>
R & G space division: proc/nbgrp/npool/nimage
= 2<br>
61852 MiB available memory on the printing compute
node when the environment starts<br>
<br>
Waiting for input...<br>
Reading input from standard input<br>
<br>
Current dimensions of program PWSCF are:<br>
Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) = 4<br>
<br>
Atomic positions and unit cell read from directory:<br>
./top.save/<br>
Atomic positions from file used, from input discarded<br>
<br>
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S
2P renormalized<br>
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S
2P renormalized<br>
file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s)
3P 3D renormalized<br>
<br>
IMPORTANT: XC functional enforced from input :<br>
Exchange-correlation= VDW-DF<br>
( 1 4 4 0 1 0 0)<br>
Any further DFT definition will be discarded<br>
Please, verify this is what you really want<br>
<br>
<br>
Subspace diagonalization in iterative solution of the
eigenvalue problem:<br>
a serial algorithm will be used</span></font></div>
<div><font size="2"><span style="font-family: Arial;"><br>
</span></font></div>
<div><font size="2"><span style="font-family: Arial;">(nothing
else)</span></font></div>
<font size="2"><span style="font-family: Arial;"></span></font></div>
<div>
<hr style="margin: 0px 0px 10px; border-color: currentcolor
currentcolor rgb(228, 229, 230); border-style: none none
solid; border-width: 0px 0px 1px; border-image: none 100% / 1
/ 0 stretch; line-height: 0; font-size: 0px; padding: 20px 0px
0px; width: 50px;" align="left">
<div style="font-size:14px;font-family:Verdana;color:#000;">
<p><font size="2"><span style="font-family: Arial;">Jibiao Li</span></font></p>
<p><font size="2"><span style="font-family: Arial;">Department
of Materials Science and Engineering</span></font></p>
<p><font size="2"><span style="font-family: Arial;">Yangtze
Normal University</span></font></p>
<p><font size="1" face="Arial"><font size="2">Juxian Avenue
16, Fuling, Chongqing, China 408100</font></font></p>
</div>
</div>
<div style="position: relative;">
<div><br>
</div>
<div style="font-size: 12px;font-family: Arial
Narrow;padding:2px 0 2px 0;">------------------ Original ------------------</div>
<div style="font-size: 12px;background:#efefef;padding:8px;">
<div><b>From:</b> "Quantum ESPRESSO users Forum"
<a class="moz-txt-link-rfc2396E" href="mailto:giovanni.cantele@spin.cnr.it"><giovanni.cantele@spin.cnr.it></a>;</div>
<div><b>Date:</b> Thu, Sep 8, 2022 05:55 PM</div>
<div><b>To:</b> "Quantum ESPRESSO users
Forum"<a class="moz-txt-link-rfc2396E" href="mailto:users@lists.quantum-espresso.org"><users@lists.quantum-espresso.org></a>;<wbr></div>
<div><b>Subject:</b> Re: [QE-users] error of band-structure
calculations with tpiba_c</div>
</div>
<div><br>
</div>
<div dir="ltr">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:
<div>i) from a previous input it seems you specify three
k-points, but I can see only two instead</div>
<div>2) in the two k-points I see there are NaN, this is not
possible</div>
<div>3) even more impossible, </div>
<div> Smooth grid: 0 G-vectors FFT dimensions:
( 1, 1, 1)</div>
<div><br>
</div>
<div>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.</div>
<div>Giovanni<br>
<br clear="all">
<div>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr"><span style="color:rgb(0,0,0)">-- <br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
<a href="mailto:giovanni.cantele@spin.cnr.it"
style="color:rgb(17,85,204)" target="_blank"
moz-do-not-send="true">e-mail:
giovanni.cantele@spin.cnr.it</a><br>
Phone: +39 081 676910<br>
Skype contact: giocan74<br>
<br>
ResearcherID: <a
href="http://www.researcherid.com/rid/A-1951-2009"
style="color:rgb(17,85,204)" target="_blank"
moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.researcherid.com/rid/A-1951-2009</a><br>
Web page: </span><a
href="https://sites.google.com/view/giovanni-cantele/home"
style="color:rgb(17,85,204)" target="_blank"
moz-do-not-send="true" class="moz-txt-link-freetext">https://sites.google.com/view/giovanni-cantele/home</a><br>
</div>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">Il giorno gio 8 set 2022
alle ore 11:13 Jibiao Li <<a
href="mailto:jibiaoli@foxmail.com" moz-do-not-send="true"
class="moz-txt-link-freetext">jibiaoli@foxmail.com</a>>
ha scritto:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><font
size="2" face="Arial"><br>
</font>
<div>
<div>Hi, Giovanni</div>
<div>
<div><br>
</div>
<div>I used command: pw.x <top.nscf.inp>
top.nscf.out&</div>
<div><br>
</div>
<div>The partial outcome of the out file is shown below,</div>
<div><br>
</div>
<div>...<br>
number of k points= 2 Methfessel-Paxton
smearing, width (Ry)= 0.0200<br>
cart. coord. in units 2pi/alat<br>
k( 1) = ( NaN NaN
NaN), wk = 0.5000000<br>
k( 2) = ( NaN NaN
NaN), wk = 0.5000000<br>
<br>
Dense grid: 925237 G-vectors FFT
dimensions: ( 75, 75, 360)<br>
<br>
Smooth grid: 0 G-vectors FFT
dimensions: ( 1, 1, 1)<br>
<br>
Estimated max dynamical RAM per process
> 3.58 GB<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine allocate_fft (1):<br>
wrong ngms<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>When I used command: mpirun -np 2 pw.x
<top.nscf.inp> top.nscf.out&</div>
<div><br>
</div>
<div>The terminal gave me the error below</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine fft_type_set (6):<br>
there are processes with no planes. Use pencil
decomposition (-pd .true.)<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
Abort(6) on node 1 (rank 1 in comm 0): application
called MPI_Abort(MPI_COMM_WORLD, 6) - process 1<br>
<br>
</div>
<div><br>
</div>
<div>The compete out file is shown below <br>
Program PWSCF v.6.8 starts on 8Sep2022 at
17:10:37 <br>
<br>
This program is part of the open-source Quantum
ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. <a class="moz-txt-link-freetext" href="Phys.:Condens">Phys.:Condens</a>.
Matter 21 395502 (2009);<br>
"P. Giannozzi et al., J. <a class="moz-txt-link-freetext" href="Phys.:Condens">Phys.:Condens</a>.
Matter 29 465901 (2017);<br>
"P. Giannozzi et al., J. Chem. Phys. 152
154105 (2020);<br>
URL <a
href="http://www.quantum-espresso.org"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.quantum-espresso.org</a>",
<br>
in publications or presentations arising from
this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 2
processors<br>
<br>
MPI processes distributed on 1 nodes<br>
R & G space division:
proc/nbgrp/npool/nimage = 2<br>
61852 MiB available memory on the printing
compute node when the environment starts<br>
<br>
Waiting for input...<br>
Reading input from standard input<br>
<br>
Current dimensions of program PWSCF are:<br>
Max number of different atomic species (ntypx) =
10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx)
= 4<br>
<br>
Atomic positions and unit cell read from
directory:<br>
./top.save/<br>
Atomic positions from file used, from input
discarded<br>
<br>
file O.pbe-n-kjpaw_psl.1.0.0.UPF:
wavefunction(s) 2S 2P renormalized<br>
file C.pbe-n-kjpaw_psl.1.0.0.UPF:
wavefunction(s) 2S 2P renormalized<br>
file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF:
wavefunction(s) 3P 3D renormalized<br>
<br>
IMPORTANT: XC functional enforced from input :<br>
Exchange-correlation= VDW-DF<br>
( 1 4 4 0 1 0
0)<br>
Any further DFT definition will be discarded<br>
Please, verify this is what you really want<br>
<br>
<br>
Subspace diagonalization in iterative solution of
the eigenvalue problem:<br>
a serial algorithm will be used</div>
<div><br>
</div>
<div>(nothing else)</div>
<div><br>
</div>
<div style=" font-size:12px ; ;;padding:2px 0px ">------------------
Original ------------------</div>
<div
style="font-size:12px;background-color:rgb(239,239,239);padding:8px">
<div><b>From:</b> "Quantum ESPRESSO users Forum" <<a
href="mailto:giovanni.cantele@spin.cnr.it"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">giovanni.cantele@spin.cnr.it</a>>;</div>
<div><b>Date:</b> Thu, Sep 8, 2022 04:49 PM</div>
<div><b>To:</b> "Quantum ESPRESSO users Forum"<<a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a>>;</div>
<div><b>Subject:</b> Re: [QE-users] error of
band-structure calculations with tpiba_c</div>
</div>
<div><br>
</div>
<div dir="ltr">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.
<div>Giovanni<br>
<br clear="all">
<div>
<div dir="ltr">
<div dir="ltr"><span style="color:rgb(0,0,0)">--
<br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
<a
href="mailto:giovanni.cantele@spin.cnr.it"
style="color:rgb(17,85,204)"
target="_blank" moz-do-not-send="true">e-mail:
giovanni.cantele@spin.cnr.it</a><br>
Phone: +39 081 676910<br>
Skype contact: giocan74<br>
<br>
ResearcherID: <a
href="http://www.researcherid.com/rid/A-1951-2009"
style="color:rgb(17,85,204)"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">http://www.researcherid.com/rid/A-1951-2009</a><br>
Web page: </span><a
href="https://sites.google.com/view/giovanni-cantele/home"
style="color:rgb(17,85,204)" target="_blank"
moz-do-not-send="true"
class="moz-txt-link-freetext">https://sites.google.com/view/giovanni-cantele/home</a><br>
</div>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">Il giorno gio 8 set
2022 alle ore 10:21 Jibiao Li <<a
href="mailto:jibiaoli@foxmail.com" target="_blank"
moz-do-not-send="true"
class="moz-txt-link-freetext">jibiaoli@foxmail.com</a>>
ha scritto:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px
0px
0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">
<div><font size="2" face="Arial"> </font><font
size="2"><span style="font-family:Arial">Dear
Giovanni,</span></font></div>
<pre><font size="2"><span style="font-family:Arial">>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.)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
</span></font></pre>
<hr style="margin:0px 0px
10px;border-color:currentcolor currentcolor
rgb(228,229,230);border-style:none none
solid;border-width:0px 0px
1px;line-height:0;font-size:0px;padding:20px 0px
0px;width:50px" align="left">
<p><font size="2"><span style="font-family:Arial">Jibiao
Li</span></font></p>
<p><font size="2"><span style="font-family:Arial">Department
of Materials Science and Engineering</span></font></p>
<p><font size="2"><span style="font-family:Arial">Yangtze
Normal University</span></font></p>
<p><font size="2"><span style="font-family:Arial">Juxian
Avenue 16, Fuling, Chongqing, China 408100</span></font></p>
<p><font size="2"><span style="font-family:Arial">Scopus
Research ID: <a
href="https://www.scopus.com/authid/detail.uri?authorId=54944118000"
target="_blank" moz-do-not-send="true">54944118000</a></span></font></p>
<p><font size="1" face="Arial"><font size="2">Web of
Science Research ID: </font><span
style="border:1px none windowtext;padding:0px"><a
href="https://publons.com/researcher/2283103/jibiao-li/"
title="https://publons.com/researcher/2283103/jibiao-li/"
target="_blank" moz-do-not-send="true"><font
size="2">F-1905-2016</font></a></span></font></p>
<font
style="font-family:Arial;font-size:small;margin:0px;padding:0px;border:0px;outline-width:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;vertical-align:top;white-space:normal;color:rgb(0,0,0)"
size="2" face="Arial"><font face="Arial"><font
face="Arial"><span
style="font-style:inherit;font-variant-ligatures:inherit;font-variant-caps:inherit;font-variant-numeric:inherit;font-variant-alternates:inherit;font-variant-east-asian:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;margin:0px;padding:0px;border:0px;outline:0px;vertical-align:top"></span></font></font></font>
<pre>>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: <a href="mailto:giovanni.cant...@spin.cnr.it" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">giovanni.cant...@spin.cnr.it</a> <<a href="mailto:giovanni.cant...@spin.cnr.it" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">giovanni.cant...@spin.cnr.it</a>>
>Phone: +39 081 676910
>Skype contact: giocan74
>ResearcherID: <a rel="nofollow" href="http://www.researcherid.com/rid/A-1951-2009" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">http://www.researcherid.com/rid/A-1951-2009</a>
>Web page: <a rel="nofollow" href="https://sites.google.com/view/giovanni-cantele/home" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://sites.google.com/view/giovanni-cantele/home</a>
>Il giorno mer 7 set 2022 alle ore 10:32 Jibiao Li <<a href="mailto:jibia...@foxmail.com" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">jibia...@foxmail.com</a>> 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 ------------------
> *<a class="moz-txt-link-freetext" href="From:*">From:*</a> "Quantum ESPRESSO users Forum" <<a href="mailto:giovanni.cant...@spin.cnr.it" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">giovanni.cant...@spin.cnr.it</a>>;
> *<a class="moz-txt-link-freetext" href="Date:*">Date:*</a> Wed, Sep 7, 2022 04:19 PM
> *<a class="moz-txt-link-freetext" href="To:*">To:*</a> "Quantum ESPRESSO users Forum"<<a href="mailto:users@lists.quantum-espresso.org" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a>>;
> *<a class="moz-txt-link-freetext" href="Subject:*">Subject:*</a> 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
> <a rel="nofollow" href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1514" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1514</a>
> 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: <a href="mailto:giovanni.cant...@spin.cnr.it" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">giovanni.cant...@spin.cnr.it</a> <<a href="mailto:giovanni.cant...@spin.cnr.it" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">giovanni.cant...@spin.cnr.it</a>>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: <a rel="nofollow" href="http://www.researcherid.com/rid/A-1951-2009" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">http://www.researcherid.com/rid/A-1951-2009</a>
> Web page: <a rel="nofollow" href="https://sites.google.com/view/giovanni-cantele/home" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://sites.google.com/view/giovanni-cantele/home</a>
>
> Il giorno mer 7 set 2022 alle ore 09:03 Jibiao Li <<a href="mailto:jibia...@foxmail.com" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">jibia...@foxmail.com</a>>
> 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
>> <<a rel="nofollow" href="https://www.scopus.com/authid/detail.uri?authorId=54944118000" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://www.scopus.com/authid/detail.uri?authorId=54944118000</a>>
>>
>> Web of Science Research ID: F-1905-2016
>> <<a rel="nofollow" href="https://publons.com/researcher/2283103/jibiao-li/" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://publons.com/researcher/2283103/jibiao-li/</a>>
>>
>> &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
>></pre>
<div>
<hr style="margin:0px 0px 10px;border-width:0px
0px
1px;border-bottom-style:solid;border-bottom-color:rgb(228,229,230);height:0px;line-height:0;font-size:0px;padding:20px
0px 0px;width:50px" align="left"></div>
<div> </div>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the
Ukrainian<br>
people and expresses its concerns about the
devastating<br>
effects that the Russian military offensive has on
their<br>
country and on the free and peaceful scientific,
cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a
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target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)<br>
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class="moz-txt-link-freetext">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
</div>
</div>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu" rel="noreferrer"
target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)<br>
users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">users@lists.quantum-espresso.org</a><br>
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href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true"
class="moz-txt-link-freetext">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
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<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
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 (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
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