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

[Jibiao Li]

Dear Giovanni,

 
I used command:&nbsp; pw.x <top.nscf.inp&gt; top.nscf.out&amp;&nbsp; The 
complete 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 details at
&nbsp;&nbsp;&nbsp;&nbsp; http://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 environment starts
&nbsp;
&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;&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&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 problem:
&nbsp;&nbsp;&nbsp;&nbsp; a serial algorithm will be used

&nbsp;
&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&nbsp;&nbsp; 
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&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 925237&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0
&nbsp;
&nbsp;&nbsp;&nbsp;&nbsp; Using Slab Decomposition
&nbsp;


&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&nbsp; celldm(3)=&nbsp;&nbsp; 4.500000
&nbsp;&nbsp;&nbsp;&nbsp; celldm(4)=&nbsp;&nbsp; 0.000000&nbsp; 
celldm(5)=&nbsp;&nbsp; 0.000000&nbsp; 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;&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;&nbsp;
 a(3) = (&nbsp;&nbsp; 0.000000&nbsp;&nbsp; 0.000000&nbsp;&nbsp; 4.500000 ) 
&nbsp;

&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;&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;&nbsp;
 b(3) = (&nbsp; 0.000000&nbsp; 0.000000&nbsp; 0.222222 ) &nbsp;


&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 
=&nbsp; 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 
=&nbsp; 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&nbsp;&nbsp; 0.4999998&nbsp;&nbsp; 
1.6399030&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&nbsp;&nbsp; 0.4999998&nbsp;&nbsp; 
1.4373709&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&nbsp;&nbsp; 0.2497501&nbsp;&nbsp; 
1.0766269&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&nbsp;&nbsp; 0.7502495&nbsp;&nbsp; 
1.0766269&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&nbsp;&nbsp; 0.2497501&nbsp;&nbsp; 
1.0766269&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&nbsp;&nbsp; 0.7502495&nbsp;&nbsp; 
1.0766269&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&nbsp;&nbsp; 0.0000000&nbsp;&nbsp; 
1.0525468&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&nbsp;&nbsp; 0.4999998&nbsp;&nbsp; 
1.0497436&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&nbsp;&nbsp; 0.0000000&nbsp;&nbsp; 
1.0497436&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&nbsp;&nbsp; 0.4999998&nbsp;&nbsp; 
1.1232096&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&nbsp;&nbsp; 0.2536398&nbsp;&nbsp; 
0.7553170&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&nbsp;&nbsp; 0.7463598&nbsp;&nbsp; 
0.7553170&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&nbsp;&nbsp; 0.2536398&nbsp;&nbsp; 
0.7553170&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&nbsp;&nbsp; 0.7463598&nbsp;&nbsp; 
0.7553170&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&nbsp;&nbsp; 0.0000000&nbsp;&nbsp; 
0.4999998&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&nbsp;&nbsp; 0.4999998&nbsp;&nbsp; 
0.4999998&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&nbsp;&nbsp; 0.0000000&nbsp;&nbsp; 
0.4999998&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&nbsp;&nbsp; 0.4999998&nbsp;&nbsp; 
0.4999998&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&nbsp;&nbsp; 0.2499999&nbsp;&nbsp; 
0.2499999&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&nbsp;&nbsp; 0.7499997&nbsp;&nbsp; 
0.2499999&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&nbsp;&nbsp; 0.2499999&nbsp;&nbsp; 
0.2499999&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&nbsp;&nbsp; 0.7499997&nbsp;&nbsp; 
0.2499999&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&nbsp;&nbsp; 0.0000000&nbsp;&nbsp; 
0.0000000&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&nbsp;&nbsp; 0.4999998&nbsp;&nbsp; 
0.0000000&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&nbsp;&nbsp; 0.0000000&nbsp;&nbsp; 
0.0000000&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&nbsp;&nbsp; 0.4999998&nbsp;&nbsp; 
0.0000000&nbsp; )

&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&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 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&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 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
&nbsp;&nbsp;&nbsp;&nbsp; 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:&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 environment starts
&nbsp;
&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;&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&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 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"     
                                                                               
<giovanni.cant...@spin.cnr.it&gt;;
Date:&nbsp;Thu, Sep 8, 2022 05:55 PM
To:&nbsp;"Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org&gt;;

Subject:&nbsp;Re: [QE-users] error of band-structure calculations with tpiba_c



The partial outcome in the first case is not enough, because one wants to check 
what&nbsp;the executable is reading from input. What looks weird is:i) from a 
previous input it seems you specify&nbsp;three k-points, but I can see only two 
instead
2) in the two k-points I see there are NaN, this is not possible
3) even more impossible,&nbsp;
&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 guess your 
executable is badly compiled or has for no other&nbsp;reason I can guess 
serious problems.
Giovanni

--&nbsp;

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID:&nbsp;http://www.researcherid.com/rid/A-1951-2009
Web page:&nbsp;https://sites.google.com/view/giovanni-cantele/home






Il giorno gio 8 set 2022 alle ore 11:13 Jibiao Li <jibia...@foxmail.com&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&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 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&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 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
&nbsp;&nbsp;&nbsp;&nbsp; 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:&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 environment starts
&nbsp;
&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;&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&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 problem:
&nbsp;&nbsp;&nbsp;&nbsp; a serial algorithm will be used


(nothing else)


------------------ Original ------------------
From:                                                                           
                                             "Quantum ESPRESSO users Forum"     
                                                                               
<giovanni.cant...@spin.cnr.it&gt;;
Date:&nbsp;Thu, Sep 8, 2022 04:49 PM
To:&nbsp;"Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org&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: 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&gt; ha 
scritto:

&nbsp;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

Web of Science Research ID: F-1905-2016
&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: 
giovanni.cant...@spin.cnr.it <giovanni.cant...@spin.cnr.it&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 <jibia...@foxmail.com&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;   &gt; 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
&gt;      Error in routine  fft_type_set (6): &gt;   there are processes with 
no planes. Use pencil decomposition (-pd .true.) &gt; &gt;   &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" 
<giovanni.cant...@spin.cnr.it&gt;; &gt; *Date:* Wed, Sep 7, 2022 04:19 PM &gt; 
*To:* "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org&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: giovanni.cant...@spin.cnr.it 
<giovanni.cant...@spin.cnr.it&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 <jibia...@foxmail.com&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  &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;   
&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;

&nbsp;
_______________________________________________
 The Quantum ESPRESSO community stands by the Ukrainian
 people and expresses its concerns about the devastating
 effects that the Russian military offensive has on their
 country and on the free and peaceful scientific, cultural,
 and economic cooperation amongst peoples
 _______________________________________________
 Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
 users mailing list users@lists.quantum-espresso.org
 https://lists.quantum-espresso.org/mailman/listinfo/users


_______________________________________________
 The Quantum ESPRESSO community stands by the Ukrainian
 people and expresses its concerns about the devastating
 effects that the Russian military offensive has on their
 country and on the free and peaceful scientific, cultural,
 and economic cooperation amongst peoples
 _______________________________________________
 Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
 users mailing list users@lists.quantum-espresso.org
 https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users