Re: [QE-users] difference between the internal PBE and the libxc one

2023-08-11 Thread Ayoub Aouina 

Hello,

Thank you very much. It is working now!

Do you now why the xc contributions are not printed in the output file 
for some hybrid functionals like : B3LYP?



Best regards,

Ayoub Aouina

On 8/11/23 10:35, Fabrizio Ferrari Ruffino wrote:

Hello,
there is a bug in QE version 7.2 for exchange_only functionals in 
libxc, that has been fixed in the develop version.
If you do not want to download the develop branch, tou just have to 
add the two following lines:


  * xcoef=1.d0
  * if (ishybrid .and. exx_started .and. exx_fraction>0.d0)
xcoef=1.d0-exx_fraction

at line 355 of XClib/xc_wrapper_gga.f90 and then recompile.
Cheers,
Fabrizio

CNR IOM


*From:* users  on behalf of 
Ayoub Aouina 

*Sent:* Thursday, August 10, 2023 9:28 PM
*To:* users@lists.quantum-espresso.org 
*Subject:* [QE-users] difference between the internal PBE and the 
libxc one


Dear all,

I'm currently facing an issue with the use of Libxc for PBE 
calculations in Quantum ESPRESSO. I'm noticing a significant 
discrepancy in results when comparing the internal PBE functional 
(|input_dft = "PBE"|) to using Libxc with the PBE functional 
(|input_dft = "XC-000I-000I-101L-130L-000I-000I"|).


  * For internal PBE: Total energy contribution from xc is -4.83542517 Ry.
  * For Libxc PBE (|input_dft = "XC-000I-000I-101L-130L-000I-000I"|):
Total energy contribution from xc is -0.63113373 Ry.

I'm reaching out to seek insights into why such a substantial 
difference might occur between these calculations. I wonder if there 
are specific external parameters that need to be set when utilizing 
the PBE functional from Libxc.


I would also like to ask why the xc contributions are not printed in 
the output file for some hybrid functionals like : B3LYP?


Attached is my input file and the pseudo-potential file for a Silicon 
calculation. Any guidance or recommendations would be highly appreciated.


Best regards,

--
Ayoub Aouina, PhD.,
Institut für Festkörpertheorie und -optik
Friedrich-Schiller-Universität Jena
Max-Wien-Platz 1
07743 Jena
Germany

Mail:ayoub.aou...@uni-jena.de  

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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
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Random seed for MD calculations

2023-08-11 Thread 徐翰 
Dear Professor Giannozzi

Thank you very much for the patch file. It works!! Now, the random numbers
generated in all rounds of calculations (including from_scratch and all the
restart calculations) are not always repetitive.

After more tests, however, I noticed that some "random numbers" are
generated much much more frequently than the others. Not surprisingly, this
occurs in both 'andersen' and 'svr' thermostats. What surprises me is that
this occurs on different machines at different institutes as well. I
therefore believe this should be reported, as further described below.

Again, all the test runs were performed using a 8-atom cell of fcc Si, with
dt = 20, tempw = 600. Each run lasts for 12000 steps, divided into a
from_scratch (steps 1–1000) and 11 restart calculations (steps 1001–2000,
2001–3000, ..., 11001–12000). Both 'andersen' and 'svr' are tested (nraise
= 100). A few representative results obtained on two different machines are
shown below (JobID on these two machines are very different). In order to
print out the random numbers, additional WRITE statements are added to the
patched dynamics_module.f90 file.


(1) svr (random numbers R1, R2, ..., R_Nf are generated in each step)

In run_4323, same sequence of random numbers were generated in rounds 2, 4,
6, 8, 10, and 12. In run_6632321 (on a different machine), same sequence of
random numbers were generated in rounds 3, 5, 6, 7, 8, and 12. Furthermore,
all these 12 rounds on two different machines got the same sequence of
random numbers...

===
run_4323
===
In pwscf.md.1.out, ...
 Entering Dynamics:iteration = 1
 rr**2 = R1**2 =  0.5153
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 26.0457
 Entering Dynamics:iteration = 2
 rr**2 = R1**2 =  0.0411
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 14.9090
 Entering Dynamics:iteration = 3
 rr**2 = R1**2 =  0.2940
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 20.9707
 Entering Dynamics:iteration = 4
 rr**2 = R1**2 =  1.0311
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.6863
 Entering Dynamics:iteration = 5
 rr**2 = R1**2 =  0.0971
 sum_of_gaussians2 = R2**2+...+R_Nf**2 =  8.4677
 Entering Dynamics:iteration = 6
 rr**2 = R1**2 =  0.1053
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.8005
 Entering Dynamics:iteration = 7
 rr**2 = R1**2 =  1.3552
In pwscf.md.2.out, ...
 Entering Dynamics:iteration =  1001
 rr**2 = R1**2 =  1.4715
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
 Entering Dynamics:iteration =  1002
 rr**2 = R1**2 =  1.1178
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
 Entering Dynamics:iteration =  1003
 rr**2 = R1**2 =  1.3458
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
 Entering Dynamics:iteration =  1004
 rr**2 = R1**2 =  0.6379
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
 Entering Dynamics:iteration =  1005
 rr**2 = R1**2 =  0.0146
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
 Entering Dynamics:iteration =  1006
 rr**2 = R1**2 =  2.2273
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.3447
 Entering Dynamics:iteration =  1007
 rr**2 = R1**2 =  0.0441
In pwscf.md.3.out, ...
 Entering Dynamics:iteration =  2001
 rr**2 = R1**2 =  0.0243
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.0970
 Entering Dynamics:iteration =  2002
 rr**2 = R1**2 =  0.8330
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 16.2563
 Entering Dynamics:iteration =  2003
 rr**2 = R1**2 =  1.2013
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 23.2091
 Entering Dynamics:iteration =  2004
 rr**2 = R1**2 =  2.0586
 sum_of_gaussians2 = R2**2+...+R_Nf**2 =  8.7939
 Entering Dynamics:iteration =  2005
 rr**2 = R1**2 =  0.1827
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.2563
 Entering Dynamics:iteration =  2006
 rr**2 = R1**2 =  0.0228
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 12.6388
 Entering Dynamics:iteration =  2007
 rr**2 = R1**2 =  2.0902
In pwscf.md.4.out, ...
 Entering Dynamics:iteration =  3001
 rr**2 = R1**2 =  1.4715
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 24.4598
 Entering Dynamics:iteration =  3002
 rr**2 = R1**2 =  1.1178
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 19.6385
 Entering Dynamics:iteration =  3003
 rr**2 = R1**2 =  1.3458
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 15.8245
 Entering Dynamics:iteration =  3004
 rr**2 = R1**2 =  0.6379
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 18.7133
 Entering Dynamics:iteration =  3005
 rr**2 = R1**2 =  0.0146
 sum_of_gaussians2 = R2**2+...+R_Nf**2 = 11.9063
 Entering Dynamics:iteration =  3006
 rr**2 = R1**2 =  2.2273
 sum_of_gaussians2 = R2**2+...

Re: [QE-users] difference between the internal PBE and the libxc one

2023-08-11 Thread Fabrizio Ferrari Ruffino 
Hello,
there is a bug in QE version 7.2 for exchange_only functionals in libxc, that 
has been fixed in the develop version.
If you do not want to download the develop branch, tou just have to add the two 
following lines:

  *   xcoef=1.d0
  *   if (ishybrid .and. exx_started .and. exx_fraction>0.d0) 
xcoef=1.d0-exx_fraction

at line 355 of XClib/xc_wrapper_gga.f90 and then recompile.
Cheers,
Fabrizio

CNR IOM


From: users  on behalf of Ayoub 
Aouina 
Sent: Thursday, August 10, 2023 9:28 PM
To: users@lists.quantum-espresso.org 
Subject: [QE-users] difference between the internal PBE and the libxc one


Dear all,

I'm currently facing an issue with the use of Libxc for PBE calculations in 
Quantum ESPRESSO. I'm noticing a significant discrepancy in results when 
comparing the internal PBE functional (input_dft = "PBE") to using Libxc with 
the PBE functional (input_dft = "XC-000I-000I-101L-130L-000I-000I").

  *   For internal PBE: Total energy contribution from xc is -4.83542517 Ry.
  *   For Libxc PBE (input_dft = "XC-000I-000I-101L-130L-000I-000I"): Total 
energy contribution from xc is -0.63113373 Ry.

I'm reaching out to seek insights into why such a substantial difference might 
occur between these calculations. I wonder if there are specific external 
parameters that need to be set when utilizing the PBE functional from Libxc.

I would also like to ask why the xc contributions are not printed in the output 
file for some hybrid functionals like : B3LYP?

Attached is my input file and the pseudo-potential file for a Silicon 
calculation. Any guidance or recommendations would be highly appreciated.

Best regards,

--
Ayoub Aouina, PhD.,
Institut für Festkörpertheorie und -optik
Friedrich-Schiller-Universität Jena
Max-Wien-Platz 1
07743 Jena
Germany

Mail: ayoub.aou...@uni-jena.de
___
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