Re: [QE-users] error of band-structure calculations with tpiba_c

Sun, 11 Sep 2022 23:52:11 -0700 

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. &gt;   The code produces a uniform mesh n1 x n2 &gt;   k 
points in this rectangle. n1 and n2 are &gt;   the weights of k_1 and k_2. The 
weight of k_0 &gt;   is not used. &gt;&gt;hth On 09/09/2022 04:04, Jibiao Li 
wrote: Dear Giovanni, I used command:&nbsp; pw.x <top.nscf.inp&gt; 
top.nscf.out&amp;&nbsp; The complete&nbsp;outcome file 
contains:&nbsp;&nbsp;&nbsp;&nbsp; Program PWSCF v.6.8 starts on&nbsp; 9Sep2022 
at 10: 0:51 &nbsp;&nbsp;&nbsp;&nbsp; This program is part of the open-source 
Quantum ESPRESSO suite &nbsp;&nbsp;&nbsp;&nbsp; for quantum simulation of 
materials; please cite &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "P. 
Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "P. Giannozzi et al., J. 
Phys.:Condens. Matter 29 465901 (2017); 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "P. Giannozzi et al., J. Chem. 
Phys. 152 154105 (2020); &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
URL http://www.quantum-espresso.org";;, &nbsp;&nbsp;&nbsp;&nbsp; in publications 
or presentations arising from this work. More&nbsp;details 
athttp://www.quantum-espresso.org/quote &nbsp;&nbsp;&nbsp;&nbsp; Parallel 
version (MPI), running on&nbsp;&nbsp;&nbsp;&nbsp; 1 processors 
&nbsp;&nbsp;&nbsp;&nbsp; MPI processes distributed on&nbsp;&nbsp;&nbsp;&nbsp; 1 
nodes &nbsp;&nbsp;&nbsp;&nbsp; 61896 MiB available memory on the printing 
compute node when the&nbsp;environment starts&nbsp;&nbsp;&nbsp;&nbsp; Waiting 
for input... &nbsp;&nbsp;&nbsp;&nbsp; Reading input from standard input 
&nbsp;&nbsp;&nbsp;&nbsp; Current dimensions of program PWSCF are: 
&nbsp;&nbsp;&nbsp;&nbsp; Max number of different atomic species (ntypx) = 10 
&nbsp;&nbsp;&nbsp;&nbsp; Max number of k-points (npk) =&nbsp; 40000 
&nbsp;&nbsp;&nbsp;&nbsp; Max angular momentum in pseudopotentials (lmaxx) 
=&nbsp; 4 &nbsp;&nbsp;&nbsp;&nbsp; Atomic positions and unit cell read from 
directory: &nbsp;&nbsp;&nbsp;&nbsp; ./top.save/ &nbsp;&nbsp;&nbsp;&nbsp; Atomic 
positions from file used, from input discarded &nbsp;&nbsp;&nbsp;&nbsp; file 
O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)&nbsp; 2S 2P renormalized 
&nbsp;&nbsp;&nbsp;&nbsp; file C.pbe-n-kjpaw_psl.1.0.0.UPF: 
wavefunction(s)&nbsp; 2S 2P renormalized &nbsp;&nbsp;&nbsp;&nbsp; file 
Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s)&nbsp; 3P 
3D&nbsp;renormalized&nbsp;&nbsp;&nbsp;&nbsp; IMPORTANT: XC functional enforced 
from input : &nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= VDW-DF 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp;&nbsp; 4&nbsp;&nbsp; 0&nbsp;&nbsp; 
1&nbsp;&nbsp; 0&nbsp;&nbsp; 0) &nbsp;&nbsp;&nbsp;&nbsp; Any further DFT 
definition will be discarded &nbsp;&nbsp;&nbsp;&nbsp; Please, verify this is 
what you really want &nbsp;&nbsp;&nbsp;&nbsp; Subspace diagonalization in 
iterative solution of the eigenvalue&nbsp;problem:&nbsp;&nbsp;&nbsp;&nbsp; a 
serial algorithm will be used &nbsp;&nbsp;&nbsp;&nbsp; G-vector sticks info 
&nbsp;&nbsp;&nbsp;&nbsp; -------------------- &nbsp;&nbsp;&nbsp;&nbsp; 
sticks:&nbsp;&nbsp; dense&nbsp; smooth&nbsp;&nbsp;&nbsp;&nbsp; 
PW&nbsp;&nbsp;&nbsp;&nbsp; G-vecs:&nbsp;&nbsp;&nbsp; dense 
smooth&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; PW &nbsp;&nbsp;&nbsp;&nbsp; 
Sum&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
4197&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 
925237&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 &nbsp;&nbsp;&nbsp;&nbsp; Using Slab 
Decomposition &nbsp;&nbsp;&nbsp;&nbsp; bravais-lattice 
index&nbsp;&nbsp;&nbsp;&nbsp; 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6 
&nbsp;&nbsp;&nbsp;&nbsp; lattice parameter (alat)&nbsp; 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 10.8334&nbsp; a.u. &nbsp;&nbsp;&nbsp;&nbsp; 
unit-cell volume&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
=&nbsp;&nbsp;&nbsp; 5721.5014 (a.u.)^3 &nbsp;&nbsp;&nbsp;&nbsp; number of 
atoms/cell&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 26 
&nbsp;&nbsp;&nbsp;&nbsp; number of atomic types&nbsp;&nbsp;&nbsp; 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3 
&nbsp;&nbsp;&nbsp;&nbsp; number of 
electrons&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 346.00 &nbsp;&nbsp;&nbsp;&nbsp; number of 
Kohn-Sham states=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 208 
&nbsp;&nbsp;&nbsp;&nbsp; kinetic-energy cutoff&nbsp;&nbsp;&nbsp;&nbsp; 
=&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 49.0000&nbsp; Ry &nbsp;&nbsp;&nbsp;&nbsp; 
charge density cutoff&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp;&nbsp;&nbsp;&nbsp; 
451.0000&nbsp; Ry &nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= VDW-DF 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp;&nbsp; 4&nbsp;&nbsp; 0&nbsp;&nbsp; 
1&nbsp;&nbsp; 0&nbsp;&nbsp; 0) &nbsp;&nbsp;&nbsp;&nbsp; celldm(1)=&nbsp; 
10.833426&nbsp; celldm(2)=&nbsp;&nbsp; 0.000000 celldm(3)=&nbsp;&nbsp; 4.500000 
&nbsp;&nbsp;&nbsp;&nbsp; celldm(4)=&nbsp;&nbsp; 0.000000&nbsp; 
celldm(5)=&nbsp;&nbsp; 0.000000 celldm(6)=&nbsp;&nbsp; 0.000000 
&nbsp;&nbsp;&nbsp;&nbsp; crystal axes: (cart. coord. in units of alat) 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 a(1) = (&nbsp;&nbsp; 1.000000&nbsp;&nbsp; 0.000000&nbsp;&nbsp; 0.000000 ) 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 a(2) = (&nbsp;&nbsp; 0.000000&nbsp;&nbsp; 1.000000&nbsp;&nbsp; 0.000000 ) 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 a(3) = (&nbsp;&nbsp; 0.000000&nbsp;&nbsp; 0.000000&nbsp;&nbsp; 4.500000 ) 
&nbsp;&nbsp;&nbsp;&nbsp; reciprocal axes: (cart. coord. in units 2 pi/alat) 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 b(1) = (&nbsp; 1.000000&nbsp; 0.000000&nbsp; 0.000000 ) 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 b(2) = (&nbsp; 0.000000&nbsp; 1.000000&nbsp; 0.000000 ) 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 b(3) = (&nbsp; 0.000000&nbsp; 0.000000&nbsp; 0.222222 ) 
&nbsp;&nbsp;&nbsp;&nbsp; PseudoPot. # 1 for O&nbsp; read from file: 
&nbsp;&nbsp;&nbsp;&nbsp; /home/jibiaoli/pseudo/PAW/O.pbe-n-kjpaw_psl.1.0.0.UPF 
&nbsp;&nbsp;&nbsp;&nbsp; MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a 
&nbsp;&nbsp;&nbsp;&nbsp; Pseudo is Projector augmented-wave + core cor, Zval = 
6.0 &nbsp;&nbsp;&nbsp;&nbsp; Generated using &amp;quot;atomic&amp;quot; code by 
A. Dal Corso&nbsp; v.6.3 &nbsp;&nbsp;&nbsp;&nbsp; Shape of augmentation charge: 
PSQ &nbsp;&nbsp;&nbsp;&nbsp; Using radial grid of 1095 points,&nbsp; 4 beta 
functions with: 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(1) =&nbsp;&nbsp; 0 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(2) =&nbsp;&nbsp; 0 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(3) =&nbsp;&nbsp; 1 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(4) =&nbsp;&nbsp; 1 &nbsp;&nbsp;&nbsp;&nbsp; Q(r) pseudized with 0 
coefficients &nbsp;&nbsp;&nbsp;&nbsp; PseudoPot. # 2 for C&nbsp; read from 
file: &nbsp;&nbsp;&nbsp;&nbsp; 
/home/jibiaoli/pseudo/PAW/C.pbe-n-kjpaw_psl.1.0.0.UPF &nbsp;&nbsp;&nbsp;&nbsp; 
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d &nbsp;&nbsp;&nbsp;&nbsp; Pseudo 
is Projector augmented-wave + core cor, Zval = 4.0 &nbsp;&nbsp;&nbsp;&nbsp; 
Generated using &amp;quot;atomic&amp;quot; code by A. Dal Corso&nbsp; v.6.3 
&nbsp;&nbsp;&nbsp;&nbsp; Shape of augmentation charge: PSQ 
&nbsp;&nbsp;&nbsp;&nbsp; Using radial grid of 1073 points,&nbsp; 4 beta 
functions with: 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(1) =&nbsp;&nbsp; 0 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(2) =&nbsp;&nbsp; 0 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(3) =&nbsp;&nbsp; 1 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(4) =&nbsp;&nbsp; 1 &nbsp;&nbsp;&nbsp;&nbsp; Q(r) pseudized with 0 
coefficients &nbsp;&nbsp;&nbsp;&nbsp; PseudoPot. # 3 for Fe read from file: 
&nbsp;&nbsp;&nbsp;&nbsp; 
/home/jibiaoli/pseudo/PAW/Fe.pbe-spn-kjpaw_psl.1.0.0.UPF 
&nbsp;&nbsp;&nbsp;&nbsp; MD5 check sum: fc81f059e5c5069939230b1155715ae8 
&nbsp;&nbsp;&nbsp;&nbsp; Pseudo is Projector augmented-wave + core cor, Zval = 
16.0 &nbsp;&nbsp;&nbsp;&nbsp; Generated using &amp;quot;atomic&amp;quot; code 
by A. Dal Corso&nbsp; v.6.3 &nbsp;&nbsp;&nbsp;&nbsp; Shape of augmentation 
charge: PSQ &nbsp;&nbsp;&nbsp;&nbsp; Using radial grid of 1191 points,&nbsp; 6 
beta functions with: 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(1) =&nbsp;&nbsp; 0 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(2) =&nbsp;&nbsp; 0 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(3) =&nbsp;&nbsp; 1 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(4) =&nbsp;&nbsp; 1 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(5) =&nbsp;&nbsp; 2 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 l(6) =&nbsp;&nbsp; 2 &nbsp;&nbsp;&nbsp;&nbsp; Q(r) pseudized with 0 
coefficients &nbsp;&nbsp;&nbsp;&nbsp; atomic species&nbsp;&nbsp; 
valence&nbsp;&nbsp;&nbsp; mass&nbsp;&nbsp;&nbsp;&nbsp; pseudopotential 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
6.00&nbsp;&nbsp;&nbsp; 15.99900&nbsp;&nbsp;&nbsp;&nbsp; O ( 1.00) 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
4.00&nbsp;&nbsp;&nbsp; 12.01070&nbsp;&nbsp;&nbsp;&nbsp; C ( 1.00) 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
Fe&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
16.00&nbsp;&nbsp;&nbsp; 55.85000&nbsp;&nbsp;&nbsp;&nbsp; Fe( 1.00) 
&nbsp;&nbsp;&nbsp;&nbsp; Starting magnetic structure &nbsp;&nbsp;&nbsp;&nbsp; 
atomic species&nbsp;&nbsp; magnetization 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.100 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.100 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
Fe&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.000 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8 Sym. Ops. (no inversion) found &nbsp;&nbsp; 
Cartesian axes &nbsp;&nbsp;&nbsp;&nbsp; site n.&nbsp;&nbsp;&nbsp;&nbsp; 
atom&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 positions (alat units) &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; O&nbsp;&nbsp; 
tau(&nbsp;&nbsp; 1) = (&nbsp;&nbsp; 0.4999998 
0.4999998&nbsp;&nbsp;&nbsp;1.6399030&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C&nbsp;&nbsp; 
tau(&nbsp;&nbsp; 2) = (&nbsp;&nbsp; 0.4999998 
0.4999998&nbsp;&nbsp;&nbsp;1.4373709&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C&nbsp;&nbsp; 
tau(&nbsp;&nbsp; 3) = (&nbsp;&nbsp; 0.2497501 
0.2497501&nbsp;&nbsp;&nbsp;1.0766269&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C&nbsp;&nbsp; 
tau(&nbsp;&nbsp; 4) = (&nbsp;&nbsp; 0.2497501 
0.7502495&nbsp;&nbsp;&nbsp;1.0766269&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
5&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C&nbsp;&nbsp; 
tau(&nbsp;&nbsp; 5) = (&nbsp;&nbsp; 0.7502495 
0.2497501&nbsp;&nbsp;&nbsp;1.0766269&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
6&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; C&nbsp;&nbsp; 
tau(&nbsp;&nbsp; 6) = (&nbsp;&nbsp; 0.7502495 
0.7502495&nbsp;&nbsp;&nbsp;1.0766269&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
7&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp;&nbsp; 7) = (&nbsp;&nbsp; 0.0000000 
0.0000000&nbsp;&nbsp;&nbsp;1.0525468&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp;&nbsp; 8) = (&nbsp;&nbsp; 0.0000000 
0.4999998&nbsp;&nbsp;&nbsp;1.0497436&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
9&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp;&nbsp; 9) = (&nbsp;&nbsp; 0.4999998 
0.0000000&nbsp;&nbsp;&nbsp;1.0497436&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
10&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 10) = (&nbsp;&nbsp; 0.4999998 
0.4999998&nbsp;&nbsp;&nbsp;1.1232096&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
11&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 11) = (&nbsp;&nbsp; 0.2536398 
0.2536398&nbsp;&nbsp;&nbsp;0.7553170&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
12&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 12) = (&nbsp;&nbsp; 0.2536398 
0.7463598&nbsp;&nbsp;&nbsp;0.7553170&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
13&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 13) = (&nbsp;&nbsp; 0.7463598 
0.2536398&nbsp;&nbsp;&nbsp;0.7553170&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
14&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 14) = (&nbsp;&nbsp; 0.7463598 
0.7463598&nbsp;&nbsp;&nbsp;0.7553170&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
15&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 15) = (&nbsp;&nbsp; 0.0000000 
0.0000000&nbsp;&nbsp;&nbsp;0.4999998&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
16&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 16) = (&nbsp;&nbsp; 0.0000000 
0.4999998&nbsp;&nbsp;&nbsp;0.4999998&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
17&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 17) = (&nbsp;&nbsp; 0.4999998 
0.0000000&nbsp;&nbsp;&nbsp;0.4999998&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
18&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 18) = (&nbsp;&nbsp; 0.4999998 
0.4999998&nbsp;&nbsp;&nbsp;0.4999998&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
19&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 19) = (&nbsp;&nbsp; 0.2499999 
0.2499999&nbsp;&nbsp;&nbsp;0.2499999&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
20&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 20) = (&nbsp;&nbsp; 0.2499999 
0.7499997&nbsp;&nbsp;&nbsp;0.2499999&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
21&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 21) = (&nbsp;&nbsp; 0.7499997 
0.2499999&nbsp;&nbsp;&nbsp;0.2499999&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
22&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 22) = (&nbsp;&nbsp; 0.7499997 
0.7499997&nbsp;&nbsp;&nbsp;0.2499999&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
23&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 23) = (&nbsp;&nbsp; 0.0000000 
0.0000000&nbsp;&nbsp;&nbsp;0.0000000&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
24&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 24) = (&nbsp;&nbsp; 0.0000000 
0.4999998&nbsp;&nbsp;&nbsp;0.0000000&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
25&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 25) = (&nbsp;&nbsp; 0.4999998 
0.0000000&nbsp;&nbsp;&nbsp;0.0000000&nbsp; 
)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
26&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe&nbsp; 
tau(&nbsp; 26) = (&nbsp;&nbsp; 0.4999998 
0.4999998&nbsp;&nbsp;&nbsp;0.0000000&nbsp; )&nbsp;&nbsp;&nbsp;&nbsp; number of 
k points=&nbsp;&nbsp;&nbsp;&nbsp; 2&nbsp; Methfessel-Paxton smearing, 
width&nbsp;(Ry)=&nbsp; 
0.0200&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 cart. coord. in units 2pi/alat &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
k(&nbsp;&nbsp;&nbsp; 1) = (&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
NaN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
NaN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; NaN), wk 
=&nbsp;&nbsp;&nbsp;0.5000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
k(&nbsp;&nbsp;&nbsp; 2) = (&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
NaN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
NaN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; NaN), wk 
=&nbsp;&nbsp;&nbsp;0.5000000&nbsp;&nbsp;&nbsp;&nbsp; Dense&nbsp; 
grid:&nbsp;&nbsp; 925237 G-vectors&nbsp;&nbsp;&nbsp;&nbsp; FFT dimensions: ( 
75,&nbsp; 75, 360) &nbsp;&nbsp;&nbsp;&nbsp; Smooth 
grid:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 
G-vectors&nbsp;&nbsp;&nbsp;&nbsp; FFT dimensions: ( 1,&nbsp;&nbsp; 
1,&nbsp;&nbsp; 1) &nbsp;&nbsp;&nbsp;&nbsp; Estimated max dynamical RAM per 
process &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.58 GB 
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 &nbsp;&nbsp;&nbsp;&nbsp; Error in routine allocate_fft (1): 
&nbsp;&nbsp;&nbsp;&nbsp; wrong ngms 
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 stopping ... When I used command: mpirun -np 2 pw.x <top.nscf.inp&gt; 
top.nscf.out&amp; The terminal gave me the error below 
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 &nbsp;&nbsp;&nbsp;&nbsp; Error in routine&nbsp; fft_type_set (6): &nbsp; there 
are processes with no planes. Use pencil decomposition 
(-pd&nbsp;.true.)&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 &nbsp;&nbsp;&nbsp;&nbsp; stopping ... Abort(6) on node 1 (rank 1 in comm 0): 
application called&nbsp;MPI_Abort(MPI_COMM_WORLD, 6) - process 1The compete out 
file is shown below &nbsp;&nbsp;&nbsp;&nbsp; Program PWSCF v.6.8 starts 
on&nbsp; 8Sep2022 at 17:10:37 &nbsp;&nbsp;&nbsp;&nbsp; This program is part of 
the open-source Quantum ESPRESSO suite &nbsp;&nbsp;&nbsp;&nbsp; for quantum 
simulation of materials; please cite 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "P. Giannozzi et al., J. 
Phys.:Condens. Matter 21 395502 (2009); 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "P. Giannozzi et al., J. 
Phys.:Condens. Matter 29 465901 (2017); 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "P. Giannozzi et al., J. Chem. 
Phys. 152 154105 (2020); &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
URL http://www.quantum-espresso.org";;, &nbsp;&nbsp;&nbsp;&nbsp; in publications 
or presentations arising from this work. More&nbsp;details 
athttp://www.quantum-espresso.org/quote &nbsp;&nbsp;&nbsp;&nbsp; Parallel 
version (MPI), running on&nbsp;&nbsp;&nbsp;&nbsp; 2 processors 
&nbsp;&nbsp;&nbsp;&nbsp; MPI processes distributed on&nbsp;&nbsp;&nbsp;&nbsp; 1 
nodes &nbsp;&nbsp;&nbsp;&nbsp; R &amp; G space division:&nbsp; 
proc/nbgrp/npool/nimage =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2 
&nbsp;&nbsp;&nbsp;&nbsp; 61852 MiB available memory on the printing compute 
node when the&nbsp;environment starts&nbsp;&nbsp;&nbsp;&nbsp; Waiting for 
input... &nbsp;&nbsp;&nbsp;&nbsp; Reading input from standard input 
&nbsp;&nbsp;&nbsp;&nbsp; Current dimensions of program PWSCF are: 
&nbsp;&nbsp;&nbsp;&nbsp; Max number of different atomic species (ntypx) = 10 
&nbsp;&nbsp;&nbsp;&nbsp; Max number of k-points (npk) =&nbsp; 40000 
&nbsp;&nbsp;&nbsp;&nbsp; Max angular momentum in pseudopotentials (lmaxx) 
=&nbsp; 4 &nbsp;&nbsp;&nbsp;&nbsp; Atomic positions and unit cell read from 
directory: &nbsp;&nbsp;&nbsp;&nbsp; ./top.save/ &nbsp;&nbsp;&nbsp;&nbsp; Atomic 
positions from file used, from input discarded &nbsp;&nbsp;&nbsp;&nbsp; file 
O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)&nbsp; 2S 2P renormalized 
&nbsp;&nbsp;&nbsp;&nbsp; file C.pbe-n-kjpaw_psl.1.0.0.UPF: 
wavefunction(s)&nbsp; 2S 2P renormalized &nbsp;&nbsp;&nbsp;&nbsp; file 
Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 
3D&nbsp;renormalized&nbsp;&nbsp;&nbsp;&nbsp; IMPORTANT: XC functional enforced 
from input : &nbsp;&nbsp;&nbsp;&nbsp; Exchange-correlation= VDW-DF 
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp;&nbsp; 4&nbsp;&nbsp; 0&nbsp;&nbsp; 
1&nbsp;&nbsp; 0&nbsp;&nbsp; 0) &nbsp;&nbsp;&nbsp;&nbsp; Any further DFT 
definition will be discarded &nbsp;&nbsp;&nbsp;&nbsp; Please, verify this is 
what you really want &nbsp;&nbsp;&nbsp;&nbsp; Subspace diagonalization in 
iterative solution of the eigenvalue&nbsp;problem:&nbsp;&nbsp;&nbsp;&nbsp; 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 
------------------&nbsp;Original&nbsp;------------------ *From:* "Quantum 
ESPRESSO users Forum" <[email protected]&gt;; *Date:*&nbsp;Thu, Sep 
8, 2022 05:55 PM *To:*&nbsp;"Quantum ESPRESSO users 
Forum"<[email protected]&gt;; *Subject:*&nbsp;Re: [QE-users] 
error of band-structure calculations with&nbsp;tpiba_cThe partial outcome in 
the first case is not enough, because one wants&nbsp;to check what&nbsp;the 
executable is reading from input. What looks weird is:&nbsp;i) from a previous 
input it seems you specify&nbsp;three k-points, but I&nbsp;can see only two 
instead2) in the two k-points I see there are NaN, this is not possible 3) even 
more impossible, &nbsp; &nbsp; &nbsp;Smooth grid: &nbsp; &nbsp; &nbsp; &nbsp;0 
G-vectors &nbsp; &nbsp; FFT dimensions: ( &nbsp; 1, &nbsp; 1, &nbsp; 1) So 
either the input contains something really wrong or I can only&nbsp;guess your 
executable is badly compiled or has for no other&nbsp;reason I&nbsp;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: [email protected] 
<mailto:[email protected]&gt; 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&nbsp;<[email protected]&gt; ha scritto:    Hi, 
Giovanni     I used command:&nbsp; pw.x <top.nscf.inp&gt; top.nscf.out&amp;     
The partial outcome of the out file is shown below,     ...     
&nbsp;&nbsp;&nbsp;&nbsp; number of k points=&nbsp;&nbsp;&nbsp;&nbsp; 2&nbsp; 
Methfessel-Paxton smearing, width     (Ry)=&nbsp; 0.0200     
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 cart. coord. in units 2pi/alat     &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
k(&nbsp;&nbsp;&nbsp; 1) = (&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
NaN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; NaN NaN), wk =&nbsp;&nbsp; 
0.5000000     &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; k(&nbsp;&nbsp;&nbsp; 
2) = (&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
NaN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; NaN NaN), wk =&nbsp;&nbsp; 
0.5000000     &nbsp;&nbsp;&nbsp;&nbsp; Dense&nbsp; grid:&nbsp;&nbsp; 925237 
G-vectors&nbsp;&nbsp;&nbsp;&nbsp; FFT dimensions: (&nbsp; 75,&nbsp;     75, 
360)     &nbsp;&nbsp;&nbsp;&nbsp; Smooth 
grid:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0 
G-vectors&nbsp;&nbsp;&nbsp;&nbsp; FFT dimensions: (&nbsp;&nbsp; 1,&nbsp;&nbsp;  
   1,&nbsp;&nbsp; 1)     &nbsp;&nbsp;&nbsp;&nbsp; Estimated max dynamical RAM 
per process &gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.58 GB     &nbsp; 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%  
   &nbsp;&nbsp;&nbsp;&nbsp; Error in routine allocate_fft (1):     
&nbsp;&nbsp;&nbsp;&nbsp; wrong ngms     &nbsp; 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%  
   &nbsp;&nbsp;&nbsp;&nbsp; stopping ...     When I used command: mpirun -np 2 
pw.x <top.nscf.inp&gt; top.nscf.out&amp;     The terminal gave me the error 
below     &nbsp; 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%  
   &nbsp;&nbsp;&nbsp;&nbsp; Error in routine&nbsp; fft_type_set (6):     &nbsp; 
there are processes with no planes. Use pencil decomposition     (-pd .true.)   
  &nbsp; 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%  
   &nbsp;&nbsp;&nbsp;&nbsp; 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     &nbsp;&nbsp;&nbsp;&nbsp; Program PWSCF 
v.6.8 starts on&nbsp; 8Sep2022 at 17:10:37     &nbsp;&nbsp;&nbsp;&nbsp; This 
program is part of the open-source Quantum ESPRESSO suite     
&nbsp;&nbsp;&nbsp;&nbsp; for quantum simulation of materials; please cite     
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "P. Giannozzi et al., J. 
Phys.:Condens. Matter 21 395502     (2009);     
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "P. Giannozzi et al., J. 
Phys.:Condens. Matter 29 465901     (2017);     
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; "P. Giannozzi et al., J. Chem. 
Phys. 152 154105 (2020);     
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; URL 
http://www.quantum-espresso.org";;,     &nbsp;&nbsp;&nbsp;&nbsp; in publications 
or presentations arising from this work. More     details at     
http://www.quantum-espresso.org/quote     &nbsp;&nbsp;&nbsp;&nbsp; Parallel 
version (MPI), running on&nbsp;&nbsp;&nbsp;&nbsp; 2 processors     
&nbsp;&nbsp;&nbsp;&nbsp; MPI processes distributed on&nbsp;&nbsp;&nbsp;&nbsp; 1 
nodes     &nbsp;&nbsp;&nbsp;&nbsp; R &amp; G space division: 
proc/nbgrp/npool/nimage =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2     
&nbsp;&nbsp;&nbsp;&nbsp; 61852 MiB available memory on the printing compute 
node when     the environment starts     &nbsp;&nbsp;&nbsp;&nbsp; Waiting for 
input...     &nbsp;&nbsp;&nbsp;&nbsp; Reading input from standard input     
&nbsp;&nbsp;&nbsp;&nbsp; Current dimensions of program PWSCF are:     
&nbsp;&nbsp;&nbsp;&nbsp; Max number of different atomic species (ntypx) = 10    
 &nbsp;&nbsp;&nbsp;&nbsp; Max number of k-points (npk) =&nbsp; 40000     
&nbsp;&nbsp;&nbsp;&nbsp; Max angular momentum in pseudopotentials (lmaxx) 
=&nbsp; 4     &nbsp;&nbsp;&nbsp;&nbsp; Atomic positions and unit cell read from 
directory:     &nbsp;&nbsp;&nbsp;&nbsp; ./top.save/     
&nbsp;&nbsp;&nbsp;&nbsp; Atomic positions from file used, from input discarded  
   &nbsp;&nbsp;&nbsp;&nbsp; file O.pbe-n-kjpaw_psl.1.0.0.UPF: 
wavefunction(s)&nbsp; 2S 2P     renormalized     &nbsp;&nbsp;&nbsp;&nbsp; file 
C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)&nbsp; 2S 2P     renormalized     
&nbsp;&nbsp;&nbsp;&nbsp; file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: 
wavefunction(s)&nbsp; 3P 3D     renormalized     &nbsp;&nbsp;&nbsp;&nbsp; 
IMPORTANT: XC functional enforced from input :     &nbsp;&nbsp;&nbsp;&nbsp; 
Exchange-correlation= VDW-DF     
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 (&nbsp;&nbsp; 1&nbsp;&nbsp; 4&nbsp;&nbsp; 4&nbsp;&nbsp; 0&nbsp;&nbsp; 
1&nbsp;&nbsp; 0 0)     &nbsp;&nbsp;&nbsp;&nbsp; Any further DFT definition will 
be discarded     &nbsp;&nbsp;&nbsp;&nbsp; Please, verify this is what you 
really want     &nbsp;&nbsp;&nbsp;&nbsp; Subspace diagonalization in iterative 
solution of the     eigenvalue problem:     &nbsp;&nbsp;&nbsp;&nbsp; a serial 
algorithm will be used     (nothing else)     ------------------ Original 
------------------     *From:* "Quantum ESPRESSO users Forum" 
<[email protected]&gt;;     *Date:*&nbsp;Thu, Sep 8, 2022 04:49 PM   
  *To:*&nbsp;"Quantum ESPRESSO users     
Forum"<[email protected]&gt;;     *Subject:*&nbsp;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: 
[email protected]     <mailto:[email protected]&gt;     
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     <[email protected]&gt; ha scritto:         
Dear Giovanni,         &gt;That error should mean that you're using more cpus 
than the dimension of  &gt;the FFT grid along the z direction. Reducing the 
number of         cpus should fix &gt;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&gt;         Web 
of Science Research ID: F-1905-2016         
<https://publons.com/researcher/2283103/jibiao-li/&gt;         &gt;Giovanni 
Cantele, PhD         &gt;CNR-SPIN         &gt;c/o Dipartimento di Fisica        
 &gt;Universita' di Napoli "Federico II"         &gt;Complesso Universitario M. 
S. Angelo - Ed. 6         &gt;Via Cintia, I-80126, Napoli, Italy         
&gt;e-mail: [email protected]  <[email protected]&gt;     
    &gt;Phone: +39 081 676910         &gt;Skype contact: giocan74         
&gt;ResearcherID: http://www.researcherid.com/rid/A-1951-2009         &gt;Web 
page: https://sites.google.com/view/giovanni-cantele/home         &gt;Il giorno 
mer 7 set 2022 alle ore 10:32 Jibiao Li  <[email protected]&gt; ha         
scritto:         &gt;         &gt; Dear Giovanni,         &gt;         &gt; 
When I set all weights to 1.0, the calculation gave the error below         
&gt;         &gt; K_POINTS tpiba_c         &gt; 3         &gt; 0.0  0.0  0.0 
1.0         &gt; 0.5  0.0  0.0 1.0         &gt; 0.0  0.5  0.0 1.0         &gt;  
       &gt; &gt;&nbsp;&gt; 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%  
      &gt;      Error in routine  fft_type_set (6):         &gt;   there are 
processes with no planes. Use pencil decomposition (-pd  .true.)         &gt; 
&gt;&nbsp;&gt; 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%  
      &gt;         &gt; Any idea to remove this error?         &gt; 
------------------------------         &gt;         &gt; Jibiao Li         &gt; 
        &gt; Department of Materials Science and Engineering         &gt;       
  &gt; Yangtze Normal University         &gt;         &gt; Juxian Avenue 16, 
Fuling, Chongqing, China 408100         &gt;         &gt; ------------------ 
Original ------------------         &gt; *From:*  "Quantum ESPRESSO users 
Forum"  <[email protected]&gt;;         &gt; *Date:*  Wed, Sep 7, 
2022 04:19 PM         &gt; *To:*  "Quantum ESPRESSO users  
Forum"<[email protected]&gt;;         &gt; *Subject:*  Re: 
[QE-users] error of band-structure calculations with         &gt; tpiba_c       
  &gt;         &gt; Dear Jibiao Li,         &gt;         &gt; I'm not very sure 
but I think that in specifying the k points in any         &gt; format weights 
are mandatory even if not used.         &gt;         &gt; As specified in the 
documentation         &gt; 
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1514         &gt; In a 
non-scf calculation, weights do not affect the results.         &gt; If you 
just need eigenvalues and eigenvectors (for instance,         &gt; for a 
band-structure plot), weights can be set to any value         &gt; (for 
instance all equal to 1).         &gt;         &gt; So, it is understood that 
you can set all weights to 1.0 or any other         &gt; value for band 
structure calculations, but you must         &gt; specify some value.         
&gt;         &gt; Giovanni         &gt;         &gt; --         &gt;         
&gt; Giovanni Cantele, PhD         &gt; CNR-SPIN         &gt; c/o Dipartimento 
di Fisica         &gt; Universita' di Napoli "Federico II"         &gt; 
Complesso Universitario M. S. Angelo - Ed. 6         &gt; Via Cintia, I-80126, 
Napoli, Italy         &gt; e-mail: [email protected]  
<[email protected]&gt;         &gt; Phone: +39 081 676910         
&gt; Skype contact: giocan74         &gt;         &gt; ResearcherID: 
http://www.researcherid.com/rid/A-1951-2009         &gt; Web page: 
https://sites.google.com/view/giovanni-cantele/home         &gt;         &gt; 
Il giorno mer 7 set 2022 alle ore 09:03 Jibiao Li  <[email protected]&gt;    
     &gt; ha scritto:         &gt;         &gt;&gt; Dear All,         &gt;&gt; 
&gt;&gt; I am trying to do calculations for band-structure contour plots by 
using&nbsp;&gt;&gt; tpiba_c,        &gt;&gt; but the calculation stopped and 
give an error below:         &gt;&gt;         &gt;&gt;         &gt;&gt;         
&gt;&gt;  
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%  
       &gt;&gt;   t         &gt;&gt; ask #         9     from card_kpoints : 
error #         1         &gt;&gt;       end of file while reading tpiba k 
points         &gt;&gt; &gt;&gt;&nbsp;&gt;&gt; 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%  
      &gt;&gt;         &gt;&gt; Something wrong with my input format below?     
    &gt;&gt;         &gt;&gt; K_POINTS tpiba_c         &gt;&gt; 3         
&gt;&gt; 0.0  0.0  0.0         &gt;&gt; 0.5  0.0  0.0         &gt;&gt; 0.0  0.5 
 0.0         &gt;&gt;         &gt;&gt; I look forward to receiving your 
solution.         &gt;&gt;         &gt;&gt;         &gt;&gt; 
------------------------------         &gt;&gt;         &gt;&gt; Jibiao Li      
   &gt;&gt;         &gt;&gt; Department of Materials Science and Engineering    
     &gt;&gt;         &gt;&gt; Yangtze Normal University         &gt;&gt;       
  &gt;&gt; Juxian Avenue 16, Fuling, Chongqing, China 408100         &gt;&gt;   
      &gt;&gt; Scopus Research ID: 54944118000         &gt;&gt; 
<https://www.scopus.com/authid/detail.uri?authorId=54944118000&gt;         
&gt;&gt;         &gt;&gt; Web of Science Research ID: F-1905-2016         
&gt;&gt; <https://publons.com/researcher/2283103/jibiao-li/&gt;         
&gt;&gt;         &gt;&gt; &amp;CONTROL         &gt;&gt;                 
calculation = 'nscf' ,         &gt;&gt;                 restart_mode = 
'from_scratch' ,         &gt;&gt;                       outdir = './' ,         
&gt;&gt;                   pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,         
&gt;&gt;                       prefix = 'top' ,         &gt;&gt;                
      tstress = .true. ,         &gt;&gt;                      tprnfor = .true. 
,         &gt;&gt;  /         &gt;&gt;  &amp;SYSTEM         &gt;&gt;            
            ibrav = 6,         &gt;&gt;                    celldm(1) = 
10.833426245,         &gt;&gt;                    celldm(3) = 4.5,         
&gt;&gt;                          nat = 26,         &gt;&gt;                    
     ntyp = 3,         &gt;&gt;                      ecutwfc = 49 ,         
&gt;&gt;                      ecutrho = 451 ,         &gt;&gt;                  
      nspin = 2,         &gt;&gt;    starting_magnetization(1) = -0.1,         
&gt;&gt;    starting_magnetization(2) = -0.1,         &gt;&gt;    
starting_magnetization(3) = 2.5,         &gt;&gt;                    input_dft 
= 'vdw-df' ,         &gt;&gt;                  occupations = 'smearing' ,       
  &gt;&gt;                      degauss = 0.02D0 ,         &gt;&gt;             
        smearing = 'methfessel-paxton' ,         &gt;&gt;  /         &gt;&gt;  
&amp;ELECTRONS         &gt;&gt;             electron_maxstep = 299,         
&gt;&gt;                  mixing_beta = 0.2D0 ,         &gt;&gt;              
diagonalization = 'david' ,         &gt;&gt;  /         &gt;&gt; ATOMIC_SPECIES 
        &gt;&gt;     O   15.999  O.pbe-n-kjpaw_psl.1.0.0.UPF         &gt;&gt;   
  C   12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF         &gt;&gt;    Fe   55.85  
Fe.pbe-spn-kjpaw_psl.1.0.0.UPF         &gt;&gt; ATOMIC_POSITIONS angstrom       
  &gt;&gt; O             2.8664000000        2.8664000000        9.4012394775   
      &gt;&gt; C             2.8664000000        2.8664000000        
8.2401634402         &gt;&gt; C             1.4317679395        1.4317679395    
    6.1720891643         &gt;&gt; C             1.4317679395        
4.3010320605        6.1720891643         &gt;&gt; C             4.3010320605    
    1.4317679395        6.1720891643         &gt;&gt; C             
4.3010320605        4.3010320605        6.1720891643         &gt;&gt; Fe        
    0.0000000000        0.0000000000        6.0340426424         &gt;&gt; Fe    
        0.0000000000        2.8664000000        6.0179725127         &gt;&gt; 
Fe            2.8664000000        0.0000000000        6.0179725127         
&gt;&gt; Fe            2.8664000000        2.8664000000        6.4391387456     
    &gt;&gt; Fe            1.4540668643        1.4540668643        4.3300831677 
        &gt;&gt; Fe            1.4540668643        4.2787331357        
4.3300831677         &gt;&gt; Fe            4.2787331357        1.4540668643    
    4.3300831677         &gt;&gt; Fe            4.2787331357        
4.2787331357        4.3300831677         &gt;&gt; Fe            0.0000000000    
    0.0000000000        2.8664000000     0         &gt;&gt; 0   0         
&gt;&gt; Fe            0.0000000000        2.8664000000        2.8664000000     
0         &gt;&gt; 0   0         &gt;&gt; Fe            2.8664000000        
0.0000000000        2.8664000000     0         &gt;&gt; 0   0         &gt;&gt; 
Fe            2.8664000000        2.8664000000        2.8664000000     0        
 &gt;&gt; 0   0         &gt;&gt; Fe            1.4332000000        1.4332000000 
       1.4332000000     0         &gt;&gt; 0   0         &gt;&gt; Fe            
1.4332000000        4.2996000000        1.4332000000     0         &gt;&gt; 0   
0         &gt;&gt; Fe            4.2996000000        1.4332000000        
1.4332000000     0         &gt;&gt; 0   0         &gt;&gt; Fe            
4.2996000000        4.2996000000        1.4332000000     0         &gt;&gt; 0   
0         &gt;&gt; Fe            0.0000000000        0.0000000000        
0.0000000000     0         &gt;&gt; 0   0         &gt;&gt; Fe            
0.0000000000        2.8664000000        0.0000000000     0         &gt;&gt; 0   
0         &gt;&gt; Fe            2.8664000000        0.0000000000        
0.0000000000     0         &gt;&gt; 0   0         &gt;&gt; Fe            
2.8664000000        2.8664000000        0.0000000000     0         &gt;&gt; 0   
0         &gt;&gt; K_POINTS tpiba_c         &gt;&gt; 3         &gt;&gt; 0.0  
0.0  0.0         &gt;&gt; 0.5  0.0  0.0         &gt;&gt; 0.0  0.5  0.0         
&gt;&gt;         
------------------------------------------------------------------------
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