<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><font size="2" face="Arial">Dear All,</font></div><div><font size="2" face="Arial"><br></font></div><div><font face="Arial" size="2">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?</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2">K_POINTS tpiba_c</font></div><font size="2" face="Arial">3 <br>0.0 0.0 0.0 1<br>0.5 0.0 0.0 20<br>0.0 0.5 0.0 20<br><br>... ...<br></font><font size="2" face="Arial"> Starting wfcs are 224 randomized atomic wfcs<br> Checking if some PAW data can be deallocated... <br><br> Band Structure Calculation<br> Davidson diagonalization with overlap<br> c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine cdiaghg (793):<br> S matrix not positive definite<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...</font><div><div style="color: rgb(0, 0, 0);"><p style=""><font face="Arial" style="" size="2"> Jibiao Li</font></p></div></div><div><pre style="font-family: courier, "courier new", monospace; margin: 0em;">>It looks like there is something wrong with your planewaves grid:</pre><pre style="font-family: courier, "courier new", monospace; margin-top: 0px; margin-bottom: 0px;">> G-vector sticks info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Sum 4197 0 0 925237 0 0
<pre style="font-family: courier, "courier new", monospace; margin: 0em;">></pre><pre style="font-family: courier, "courier new", monospace; margin: 0em;">></pre></pre><tt style="margin: 0px; font-family: courier, "courier new", monospace;"><span style="white-space: pre-wrap;">></span>Which may be caused, or linked to, the fact that your k-points </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace;">coordinates are NaN</tt><pre style="font-family: courier, "courier new", monospace; margin: 0em;">> k( 1) = ( NaN NaN NaN), wk = 0.5000000
> k( 2) = ( NaN NaN NaN), wk = 0.5000000
<pre style="font-family: courier, "courier new", monospace; margin: 0em;">></pre><pre style="font-family: courier, "courier new", monospace; margin: 0em;">></pre> </pre><tt style="margin: 0px; font-family: courier, "courier new", monospace;"><span style="white-space: pre-wrap;">></span>I see you are using "tpiba_c" but you did not specify </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace;">the weight of the kpoint, which mean </tt><span style="font-family: courier, "courier new", monospace; white-space: pre-wrap;">></span><tt style="margin: 0px; font-family: courier, "courier new", monospace;">you generated a grid of zero </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace;">points. Please fix your input:</tt></div><div><pre style="font-family: courier, "courier new", monospace; margin: 0em;">>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.
<pre style="font-family: courier, "courier new", monospace; margin: 0em;">></pre></pre><tt style="margin: 0px; font-family: courier, "courier new", monospace;"></tt><tt style="margin: 0px; font-family: courier, "courier new", monospace;"></tt><pre style="font-family: courier, "courier new", monospace; margin: 0em;">>hth
On 09/09/2022 04:04, Jibiao Li wrote:
</pre><blockquote style="margin: 0em; padding: 0px 0px 0px 0.85em; color: rgb(160, 30, 30); border-left: 0.2em solid rgb(85, 85, 238); font-family: helvetica, arial, sans-serif;"><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;">Dear Giovanni,
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">I used command: pw.x <top.nscf.inp> top.nscf.out& The complete </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">outcome file contains:</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> 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 <a rel="nofollow" href="http://www.quantum-espresso.org%22/" style="color: rgb(0, 80, 150);">http://www.quantum-espresso.org"</a>;,
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> in publications or presentations arising from this work. More </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">details at</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"><a rel="nofollow" href="http://www.quantum-espresso.org/quote" style="color: rgb(0, 80, 150);">http://www.quantum-espresso.org/quote</a>
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 61896 MiB available memory on the printing compute node when the </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">environment starts</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Atomic positions and unit cell read from directory:
./top.save/
Atomic positions from file used, from input discarded
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">renormalized</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> 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
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> Subspace diagonalization in iterative solution of the eigenvalue </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">problem:</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 4197 0 0 925237 0 0
Using Slab Decomposition
bravais-lattice index = 6
lattice parameter (alat) = 10.8334 a.u.
unit-cell volume = 5721.5014 (a.u.)^3
number of atoms/cell = 26
number of atomic types = 3
number of electrons = 346.00
number of Kohn-Sham states= 208
kinetic-energy cutoff = 49.0000 Ry
charge density cutoff = 451.0000 Ry
Exchange-correlation= VDW-DF
( 1 4 4 0 1 0 0)
celldm(1)= 10.833426 celldm(2)= 0.000000 celldm(3)= 4.500000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 4.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.222222 )
PseudoPot. # 1 for O read from file:
/home/jibiaoli/pseudo/PAW/O.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "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
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/jibiaoli/pseudo/PAW/C.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Fe read from file:
/home/jibiaoli/pseudo/PAW/Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: fc81f059e5c5069939230b1155715ae8
Pseudo is Projector augmented-wave + core cor, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1191 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 15.99900 O ( 1.00)
C 4.00 12.01070 C ( 1.00)
Fe 16.00 55.85000 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
O -0.100
C -0.100
Fe 1.000
8 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 1 O tau( 1) = ( 0.4999998 0.4999998 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">1.6399030 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 2 C tau( 2) = ( 0.4999998 0.4999998 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">1.4373709 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 3 C tau( 3) = ( 0.2497501 0.2497501 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">1.0766269 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 4 C tau( 4) = ( 0.2497501 0.7502495 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">1.0766269 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 5 C tau( 5) = ( 0.7502495 0.2497501 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">1.0766269 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 6 C tau( 6) = ( 0.7502495 0.7502495 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">1.0766269 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 7 Fe tau( 7) = ( 0.0000000 0.0000000 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">1.0525468 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 8 Fe tau( 8) = ( 0.0000000 0.4999998 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">1.0497436 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 9 Fe tau( 9) = ( 0.4999998 0.0000000 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">1.0497436 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 10 Fe tau( 10) = ( 0.4999998 0.4999998 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">1.1232096 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 11 Fe tau( 11) = ( 0.2536398 0.2536398 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.7553170 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 12 Fe tau( 12) = ( 0.2536398 0.7463598 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.7553170 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 13 Fe tau( 13) = ( 0.7463598 0.2536398 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.7553170 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 14 Fe tau( 14) = ( 0.7463598 0.7463598 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.7553170 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 15 Fe tau( 15) = ( 0.0000000 0.0000000 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.4999998 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 16 Fe tau( 16) = ( 0.0000000 0.4999998 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.4999998 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 17 Fe tau( 17) = ( 0.4999998 0.0000000 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.4999998 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 18 Fe tau( 18) = ( 0.4999998 0.4999998 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.4999998 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 19 Fe tau( 19) = ( 0.2499999 0.2499999 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.2499999 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 20 Fe tau( 20) = ( 0.2499999 0.7499997 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.2499999 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 21 Fe tau( 21) = ( 0.7499997 0.2499999 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.2499999 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 22 Fe tau( 22) = ( 0.7499997 0.7499997 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.2499999 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 23 Fe tau( 23) = ( 0.0000000 0.0000000 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.0000000 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 24 Fe tau( 24) = ( 0.0000000 0.4999998 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.0000000 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 25 Fe tau( 25) = ( 0.4999998 0.0000000 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.0000000 ) </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 26 Fe tau( 26) = ( 0.4999998 0.4999998 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.0000000 )</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"></pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> number of k points= 2 Methfessel-Paxton smearing, width </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">(Ry)= 0.0200</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> cart. coord. in units 2pi/alat
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> k( 1) = ( NaN NaN NaN), wk = </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.5000000 </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> k( 2) = ( NaN NaN NaN), wk = </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">0.5000000</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> Dense grid: 925237 G-vectors FFT dimensions: ( 75, 75, 360)
Smooth grid: 0 G-vectors FFT dimensions: ( 1, 1, 1)
Estimated max dynamical RAM per process > 3.58 GB
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine allocate_fft (1):
wrong ngms
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
When I used command: mpirun -np 2 pw.x <top.nscf.inp> top.nscf.out&
The terminal gave me the error below
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine fft_type_set (6):
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> there are processes with no planes. Use pencil decomposition (-pd </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">.true.)</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">Abort(6) on node 1 (rank 1 in comm 0): application called </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">MPI_Abort(MPI_COMM_WORLD, 6) - process 1</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;">The compete out file is shown below
Program PWSCF v.6.8 starts on 8Sep2022 at 17:10:37
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL <a rel="nofollow" href="http://www.quantum-espresso.org%22/" style="color: rgb(0, 80, 150);">http://www.quantum-espresso.org"</a>;,
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> in publications or presentations arising from this work. More </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">details at</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"><a rel="nofollow" href="http://www.quantum-espresso.org/quote" style="color: rgb(0, 80, 150);">http://www.quantum-espresso.org/quote</a>
Parallel version (MPI), running on 2 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 2
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> 61852 MiB available memory on the printing compute node when the </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">environment starts</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Atomic positions and unit cell read from directory:
./top.save/
Atomic positions from file used, from input discarded
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">renormalized</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> 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
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"> Subspace diagonalization in iterative solution of the eigenvalue </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">problem:</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> a serial algorithm will be used
(nothing else)
------------------------------------------------------------------------
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
------------------ Original ------------------
*From:* "Quantum ESPRESSO users Forum" <giovanni.cant...@spin.cnr.it>;
*Date:* Thu, Sep 8, 2022 05:55 PM
*To:* "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">*Subject:* Re: [QE-users] error of band-structure calculations with </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">tpiba_c</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"></pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">The partial outcome in the first case is not enough, because one wants </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">to check what the executable is reading from input. What looks weird is: </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">i) from a previous input it seems you specify three k-points, but I </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">can see only two instead</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;">2) in the two k-points I see there are NaN, this is not possible
3) even more impossible,
Smooth grid: 0 G-vectors FFT dimensions: ( 1, 1, 1)
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">So either the input contains something really wrong or I can only </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">guess your executable is badly compiled or has for no other reason I </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">can guess serious problems.</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;">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 <<a rel="nofollow" href="mailto:giovanni.cant...@spin.cnr.it" style="color: rgb(0, 80, 150);">mailto: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" style="color: rgb(0, 80, 150);">http://www.researcherid.com/rid/A-1951-2009</a>
Web page: <a rel="nofollow" href="https://sites.google.com/view/giovanni-cantele/home" style="color: rgb(0, 80, 150);">https://sites.google.com/view/giovanni-cantele/home</a>
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">Il giorno gio 8 set 2022 alle ore 11:13 Jibiao Li </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"><jibia...@foxmail.com> ha scritto:</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> Hi, Giovanni
I used command: pw.x <top.nscf.inp> top.nscf.out&
The partial outcome of the out file is shown below,
...
number of k points= 2 Methfessel-Paxton smearing, width
(Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( NaN NaN NaN), wk = 0.5000000
k( 2) = ( NaN NaN NaN), wk = 0.5000000
Dense grid: 925237 G-vectors FFT dimensions: ( 75,
75, 360)
Smooth grid: 0 G-vectors FFT dimensions: ( 1,
1, 1)
Estimated max dynamical RAM per process > 3.58 GB
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine allocate_fft (1):
wrong ngms
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
When I used command: mpirun -np 2 pw.x <top.nscf.inp> top.nscf.out&
The terminal gave me the error below
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition
(-pd .true.)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Abort(6) on node 1 (rank 1 in comm 0): application called
MPI_Abort(MPI_COMM_WORLD, 6) - process 1
The compete out file is shown below
Program PWSCF v.6.8 starts on 8Sep2022 at 17:10:37
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
(2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901
(2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL <a rel="nofollow" href="http://www.quantum-espresso.org%22/" style="color: rgb(0, 80, 150);">http://www.quantum-espresso.org"</a>;,
in publications or presentations arising from this work. More
details at
<a rel="nofollow" href="http://www.quantum-espresso.org/quote" style="color: rgb(0, 80, 150);">http://www.quantum-espresso.org/quote</a>
Parallel version (MPI), running on 2 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 2
61852 MiB available memory on the printing compute node when
the environment starts
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Atomic positions and unit cell read from directory:
./top.save/
Atomic positions from file used, from input discarded
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P
renormalized
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P
renormalized
file Fe.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D
renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= VDW-DF
( 1 4 4 0 1 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the
eigenvalue problem:
a serial algorithm will be used
(nothing else)
------------------ Original ------------------
*From:* "Quantum ESPRESSO users Forum" <giovanni.cant...@spin.cnr.it>;
*Date:* Thu, Sep 8, 2022 04:49 PM
*To:* "Quantum ESPRESSO users
Forum"<users@lists.quantum-espresso.org>;
*Subject:* Re: [QE-users] error of band-structure calculations
with tpiba_c
May I see the command and/or the submission script you use to
launch pw.x? Also, please provide the full pw.x output header
(printed before the error message), if any.
Giovanni
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">--</tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;"></tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> 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
<<a rel="nofollow" href="mailto:giovanni.cant...@spin.cnr.it" style="color: rgb(0, 80, 150);">mailto: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" style="color: rgb(0, 80, 150);">http://www.researcherid.com/rid/A-1951-2009</a>
Web page: <a rel="nofollow" href="https://sites.google.com/view/giovanni-cantele/home" style="color: rgb(0, 80, 150);">https://sites.google.com/view/giovanni-cantele/home</a>
Il giorno gio 8 set 2022 alle ore 10:21 Jibiao Li
<jibia...@foxmail.com> ha scritto:
Dear Giovanni,
>That error should mean that you're using more cpus than the dimension of
>the FFT grid along the z direction. Reducing the number of
cpus should fix >the error. The error below remains even if I
used only one cpu. Any idea?
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine fft_type_set (6): there are processes with no
planes. Use pencil decomposition (-pd .true.)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
------------------------------------------------------------------------
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
<<a rel="nofollow" href="https://www.scopus.com/authid/detail.uri?authorId=54944118000" style="color: rgb(0, 80, 150);">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/" style="color: rgb(0, 80, 150);">https://publons.com/researcher/2283103/jibiao-li/</a>>
>Giovanni Cantele, PhD
>CNR-SPIN
>c/o Dipartimento di Fisica
>Universita' di Napoli "Federico II"
>Complesso Universitario M. S. Angelo - Ed. 6
>Via Cintia, I-80126, Napoli, Italy
>e-mail: giovanni.cant...@spin.cnr.it <giovanni.cant...@spin.cnr.it>
>Phone: +39 081 676910
>Skype contact: giocan74
>ResearcherID: <a rel="nofollow" href="http://www.researcherid.com/rid/A-1951-2009" style="color: rgb(0, 80, 150);">http://www.researcherid.com/rid/A-1951-2009</a>
>Web page: <a rel="nofollow" href="https://sites.google.com/view/giovanni-cantele/home" style="color: rgb(0, 80, 150);">https://sites.google.com/view/giovanni-cantele/home</a>
>Il giorno mer 7 set 2022 alle ore 10:32 Jibiao Li
<jibia...@foxmail.com> ha
scritto:
>
> Dear Giovanni,
>
> When I set all weights to 1.0, the calculation gave the error below
>
> K_POINTS tpiba_c
> 3
> 0.0 0.0 0.0 1.0
> 0.5 0.0 0.0 1.0
> 0.0 0.5 0.0 1.0
>
>
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">> </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> > Error in routine fft_type_set (6):
> there are processes with no planes. Use pencil decomposition (-pd
.true.)
>
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">> </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> >
> Any idea to remove this error?
> ------------------------------
>
> Jibiao Li
>
> Department of Materials Science and Engineering
>
> Yangtze Normal University
>
> Juxian Avenue 16, Fuling, Chongqing, China 408100
>
> ------------------ Original ------------------
> *From:* "Quantum ESPRESSO users Forum"
<giovanni.cant...@spin.cnr.it>;
> *Date:* Wed, Sep 7, 2022 04:19 PM
> *To:* "Quantum ESPRESSO users
Forum"<users@lists.quantum-espresso.org>;
> *Subject:* Re: [QE-users] error of band-structure calculations with
> tpiba_c
>
> Dear Jibiao Li,
>
> I'm not very sure but I think that in specifying the k points in any
> format weights are mandatory even if not used.
>
> As specified in the documentation
> <a rel="nofollow" href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1514" style="color: rgb(0, 80, 150);">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: giovanni.cant...@spin.cnr.it <giovanni.cant...@spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: <a rel="nofollow" href="http://www.researcherid.com/rid/A-1951-2009" style="color: rgb(0, 80, 150);">http://www.researcherid.com/rid/A-1951-2009</a>
> Web page: <a rel="nofollow" href="https://sites.google.com/view/giovanni-cantele/home" style="color: rgb(0, 80, 150);">https://sites.google.com/view/giovanni-cantele/home</a>
>
> Il giorno mer 7 set 2022 alle ore 09:03 Jibiao Li
<jibia...@foxmail.com>
> ha scritto:
>
>> Dear All,
>>
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">>> I am trying to do calculations for band-structure contour plots by using </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">>> tpiba_c,</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> >> 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
>>
</pre><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">>> </tt><tt style="margin: 0px; font-family: courier, "courier new", monospace; font-size: 1em;">>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</tt><pre style="font-family: courier, "courier new", monospace; font-size: 1em; margin: 0em;"> >>
>> 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" style="color: rgb(0, 80, 150);">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/" style="color: rgb(0, 80, 150);">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></blockquote></div><div><br></div>