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 = 0.500
k( 2) = ( NaN NaN NaN), wk = 0.500
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:
tpiba_c :
Used for band-structure contour plots.
k-points are in units of 2/pi/a./ nks must be 3.
3 k-points k_0, k_1, and k_2 specify a rectangle
in reciprocal space of vertices k_0, k_1, k_2,
k_1 + k_2 - k_0: k_0 + \alpha (k_1-k_0)+
\beta (k_2-k_0) with 0 <\alpha,\beta < 1.
The code produces a uniform mesh n1 x n2
k points in this rectangle. n1 and n2 are
the weights of k_1 and k_2. The weight of k_0
is not used.
hth
On 09/09/2022 04:04, Jibiao Li wrote:
Dear Giovanni,
I used command: pw.x top.nscf.out& The complete
outcome file contains:
Program PWSCF v.6.8 starts on 9Sep2022 at 10: 0:51
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org;,
in publications or presentations arising from this work. More
details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
61896 MiB available memory on the printing compute node when the
environment starts
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 4
Max angular momentum in pseudopotentials (lmaxx) = 4
Atomic positions and unit cell read from directory:
./top.save/
Atomic positions from file used, from input discarded
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D
renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= VDW-DF
( 1 4 4 0 1 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
G-vector sticks info
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 4197 0 0 925237 0 0
Using Slab Decomposition
bravais-lattice index = 6
lattice parameter (alat) = 10.8334 a.u.
unit-cell volume = 5721.5014 (a.u.)^3
number of atoms/cell = 26
number of atomic types = 3
number of electrons = 346.00
number of Kohn-Sham states= 208
kinetic-energy cutoff = 49. Ry
charge density cutoff = 451. Ry
Exchange-correlation= VDW-DF
( 1 4 4 0 1 0 0)
celldm(1)= 10.833426 celldm(2)= 0.00 celldm(3)= 4.50
celldm(4)= 0.00 celldm(5)= 0.00 celldm(6)= 0.00
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.00 0.00 0.00 )
a(2) = ( 0.00 1.00 0.00 )
a(3) = ( 0.00 0.00 4.50 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.00 0.00 0.00 )
b(2) = ( 0.00 1.00 0.00 )
b(3) = ( 0.00 0.00 0.22 )
PseudoPot. # 1 for O read from file:
/home/jibiaoli/pseudo/PAW/O.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using atomic code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
