date:20240416

[QE-users] calculated number of k_points calculated different than instructed in the nscf input file

2024-04-16 Thread wenusaras


Dear users,
I am new to qe and w90.
After a scf calculation, I performed a nscf calculation using a 10 10 1 
grid.


K_POINTS {crystal}
100
  0.  0.  0.  1.00e-02
  0.  0.1000  0.  1.00e-02
  0.  0.2000  0.  1.00e-02
...
  0.9000  0.9000  0.  1.00e-02

Though the nscf input file is instructed to do so, the nscf.out files 
calculates for 247 kpoints.


 number of k points=   247  Marzari-Vanderbilt smearing, width (Ry)= 
 0.0150

   cart. coord. in units 2pi/alat
k(1) = (   0.000   0.000   0.000), wk =   
0.020
k(2) = (   0.000   0.1154701   0.000), wk =   
0.007
k(3) = (   0.000   0.2309401   0.000), wk =   
0.007

...
k(  247) = (   1.800  -0.900   0.000), wk =   
0.007



Could you please let me know why this happens and how could I calculates 
for 100 kpoints as instructed in nscf.in?



--
Thank You
Wenusara Satheekshana 
calculation = 'nscf',
prefix  = 'Graphene',
! otudir  = '/tmp',
pseudo_dir  = '.',  
verbosity = 'high',
iprint =   2,  
 /

 
ibrav = 4,
a = 2.4623,
c = 10.0,
nat  = 2,
ntyp = 1,
ecutwfc = 40.0,
ecutrho = 400.0, 
nbnd =16,
!occupations = 'tetrahedra',

occupations = 'smearing',
smearing = 'm-v',
degauss = 0.015,
 /
 
 
conv_thr = 1.0d-8
 /
 
ATOMIC_SPECIES
   C  12.0107 C.pbe-rrkjus.UPF
   
ATOMIC_POSITIONS alat
   C0.000.000   0.00
   C0.000.5771468673   0.00
   
K_POINTS {crystal}
100
  0.  0.  0.  1.00e-02
  0.  0.1000  0.  1.00e-02
  0.  0.2000  0.  1.00e-02
  0.  0.3000  0.  1.00e-02
  0.  0.4000  0.  1.00e-02
  0.  0.5000  0.  1.00e-02
  0.  0.6000  0.  1.00e-02
  0.  0.7000  0.  1.00e-02
  0.  0.8000  0.  1.00e-02
  0.  0.9000  0.  1.00e-02
  0.1000  0.  0.  1.00e-02
  0.1000  0.1000  0.  1.00e-02
  0.1000  0.2000  0.  1.00e-02
  0.1000  0.3000  0.  1.00e-02
  0.1000  0.4000  0.  1.00e-02
  0.1000  0.5000  0.  1.00e-02
  0.1000  0.6000  0.  1.00e-02
  0.1000  0.7000  0.  1.00e-02
  0.1000  0.8000  0.  1.00e-02
  0.1000  0.9000  0.  1.00e-02
  0.2000  0.  0.  1.00e-02
  0.2000  0.1000  0.  1.00e-02
  0.2000  0.2000  0.  1.00e-02
  0.2000  0.3000  0.  1.00e-02
  0.2000  0.4000  0.  1.00e-02
  0.2000  0.5000  0.  1.00e-02
  0.2000  0.6000  0.  1.00e-02
  0.2000  0.7000  0.  1.00e-02
  0.2000  0.8000  0.  1.00e-02
  0.2000  0.9000  0.  1.00e-02
  0.3000  0.  0.  1.00e-02
  0.3000  0.1000  0.  1.00e-02
  0.3000  0.2000  0.  1.00e-02
  0.3000  0.3000  0.  1.00e-02
  0.3000  0.4000  0.  1.00e-02
  0.3000  0.5000  0.  1.00e-02
  0.3000  0.6000  0.  1.00e-02
  0.3000  0.7000  0.  1.00e-02
  0.3000  0.8000  0.  1.00e-02
  0.3000  0.9000  0.  1.00e-02
  0.4000  0.  0.  1.00e-02
  0.4000  0.1000  0.  1.00e-02
  0.4000  0.2000  0.  1.00e-02
  0.4000  0.3000  0.  1.00e-02
  0.4000  0.4000  0.  1.00e-02
  0.4000  0.5000  0.  1.00e-02
  0.4000  0.6000  0.  1.00e-02
  0.4000  0.7000  0.  1.00e-02
  0.4000  0.8000  0.  1.00e-02
  0.4000  0.9000  0.  1.00e-02
  0.5000  0.  0.  1.00e-02
  0.5000  0.1000  0.  1.00e-02
  0.5000  0.2000  0.  1.00e-02
  0.5000  0.3000  0.  1.00e-02
  0.5000  0.4000  0.  1.00e-02
  0.5000  0.5000  0.  1.00e-02
  0.5000  0.6000  0.  1.00e-02
  0.5000  0.7000  0.  1.00e-02
  0.5000  0.8000  0.  1.00e-02
  0.5000  0.9000  0.  1.00e-02
  0.6000  0.  0.  1.00e-02
  0.6000  0.1000  0.  1.00e-02
  0.6000  0.2000  0.  1.00e-02
  0.6000  0.3000  0.  1.00e-02
  0.6000  0.4000  0.

[QE-users] MatSQ Upcoming Webinar | Tue. 30th of April: 2-3 PM CEST | How is materials modeling working for the industry?

2024-04-16 Thread Gabriele Mogni

 *MatSQ Upcoming Webinar | Tue. 30th of April: 2-3 PM CEST*



We are thrilled to announce another fascinating episode in our Webinar
Series at Materials Square, to which you are all invited to participate!



*Please follow this link for free registration: *
*https://www.materialssquare.com/webinar*




Webinar Title: "How is materials modeling working for the industry?"



Presenter: Dr. Gerhard Goldbeck (Managing Director of Goldbeck Consulting
Ltd. -  https://materialsmodelling.com/ )



The presentation will discuss the role of and challenges for materials
modeling in supporting the industry in its quest to respond to complex
challenges such as increased sustainability and digitalization. While
materials modeling combines well with powerful data-driven techniques and
in principle fits well into an increasingly 'virtual' world, its role and
benefits are not always understood throughout organizations. The market and
trends for materials modeling will be discussed. Also, the importance of
benchmarks/standards and the need for integration of materials modeling
(and its expertise) in digitalization initiatives will be highlighted.



The webinar will be held according to the following international schedules:

Tue, Apr 30, 2024, 05:00 ~ 06:00 | Los Angeles (PDT)

Tue, Apr 30, 2024, 08:00 ~ 09:00 | New York (EDT)

Tue, Apr 30, 2024, 14:00 ~ 15:00 | Paris (CEST)

Tue, Apr 30, 2024, 15:00 ~ 16:00 | Riyadh (KSA)

Tue, Apr 30, 2024, 17:30 ~ 18:30 | New Delhi (IST)

Tue, Apr 30, 2024, 21:00 ~ 22:00 | Seoul (KST)



As always, registration for Materials Square webinars is completely FREE. A
participation certificate will also be made available for download to the
audience at the end of the event.



We look forward to welcoming you virtually! Many thanks for your interest
and your consideration,



The Virtual Lab Team
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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
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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] libgomp: TODO error while running pw.x

2024-04-16 Thread Paolo Giannozzi




On 4/14/24 15:25, Bhargab Kakati wrote:



mpirun -np 8 /home/cmsgpu/softwares/qe-7.3-no-openmp/qe-7.3/bin/pw.x
 Fe.scf.out | tee error.txt


you should look into the output (Fe.scf.out) in order to figure out the 
"true" error. The lines below do not contain any useful information


Paolo



libgomp: TODO

libgomp: TODO

libgomp: TODO

libgomp: TODO

libgomp: TODO

libgomp: TODO

libgomp: TODO

libgomp: TODO
--
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--
--
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:

   Process name: [[32487,1],7]
   Exit code:    1


my system configuration is:

OS: Ubuntu 22.04
CPU: 36 Core
GPU: Nvidia RTX A6000
CUDA Version: 12.3

nvcc --version
nvcc: NVIDIA (R) Cuda compiler driver
Copyright (c) 2005-2023 NVIDIA Corporation
Built on Fri_Nov__3_17:16:49_PDT_2023
Cuda compilation tools, release 12.3, V12.3.103
Build cuda_12.3.r12.3/compiler.33492891_0

___
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
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users mailing list users@lists.quantum-espresso.org
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
___
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
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Re: [QE-users] QE GPU ORTE_ERROR problem

2024-04-16 Thread Paolo Giannozzi


On 4/11/24 20:45, Sitangshu Bhattacharya wrote:


*** An error occurred in MPI_Init_thread
*** on a NULL communicator
*** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,
***and potentially your MPI job)


Occasionally I also encounter this problem: there is some mismatch 
between the MPI libraries linked by the compiler and those loaded at 
run-time. Ensure that your NVidia HPC SDK is properly set up, that 
environment variables have the correct value, that the mpif90 you are 
using is the one in the NVidia HPC SDK and not something else, same for 
MPI libraries, ...


Paolo


[login02:158963] Local abort before MPI_INIT completed completed 
successfully, but am not able to aggregate error messages, and not able 
to guarantee that all other processes were killed!



Any solutions?


Regards,

**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/ 


Institute: http://www.iiita.ac.in/ 


___
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
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and economic cooperation amongst peoples
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
___
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
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[QE-users] calculated number of k_points calculated different than instructed in the nscf input file

[QE-users] MatSQ Upcoming Webinar | Tue. 30th of April: 2-3 PM CEST | How is materials modeling working for the industry?

Re: [QE-users] libgomp: TODO error while running pw.x

Re: [QE-users] QE GPU ORTE_ERROR problem

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