Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

2024-05-26 Thread Kazume NISHIDATE 
Just a note.

High cutoff energy may not be the reason for the spike. You can
increase it as much as you want since it just increases the accuracy
by increasing the number of plane waves. I wanted to say that a
moderate energy cutoff is enough to produce reasonably accurate
result.


> 2024/05/26 21:45、Vahid Askarpour のメール:
> 
> Either the high cutoff is the cause of the spikes or  QE was not built 
> properly on our cluster. 



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
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

Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

2024-05-26 Thread Vahid Askarpour 
Hi Kazume,

Thank you for checking the fatbands. Either the high cutoff is the cause of the 
spikes or  QE was not built properly on our cluster. I will redo using your 
settings and if the spikes persist, the issue is likely the QE build.

Again, thank you for this test.

Cheers,
Vahid

On May 26, 2024, at 4:07 AM, Kazume NISHIDATE  wrote:

CAUTION: The Sender of this email is not from within Dalhousie.

Here is my result (fatband one).
M to K points with 100 divisions.

No spikes.

> 2024/05/25 9:15、Vahid Askarpour のメール:
>
> I do not get spikes in the band structure either ( I use PBE 
> fully-relativistic PSPs from PseudoDojo). It is the fatbands in which I get 
> the spikes. My guess is there is a bug in the plotband.x code or I might be 
> missing something here.

Your cutoff energy seems me too high.
I used the following.
——
ecutwfc =  40.0,
ecutrho = 250.0,
—


I used the pseudo-potentials of:
Mo 95.95 Mo.rel-pz-spn-rrkjus_psl.0.2.UPF
S 32.065 S.rel-pz-n-rrkjus_psl.0.1.UPF

I used the setting of ‘plotband.in’ as

MoS2.bands.dat
17 26
-5 5
MoS2.bands
MoS2.bands.ps
 0.002425
 0.1  0.002425
——





西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
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

Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

2024-05-26 Thread Kazume NISHIDATE 
Here is my result (fatband one).
M to K points with 100 divisions.

No spikes.

> 2024/05/25 9:15、Vahid Askarpour のメール:
> 
> I do not get spikes in the band structure either ( I use PBE 
> fully-relativistic PSPs from PseudoDojo). It is the fatbands in which I get 
> the spikes. My guess is there is a bug in the plotband.x code or I might be 
> missing something here. 

Your cutoff energy seems me too high.
I used the following.
——
ecutwfc =  40.0,
ecutrho = 250.0,
—


I used the pseudo-potentials of:
Mo 95.95 Mo.rel-pz-spn-rrkjus_psl.0.2.UPF
S 32.065 S.rel-pz-n-rrkjus_psl.0.1.UPF

I used the setting of ‘plotband.in’ as 

MoS2.bands.dat
17 26
-5 5
MoS2.bands
MoS2.bands.ps
 0.002425
 0.1  0.002425
——




band_compressed.pdf
Description: Adobe PDF document



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
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

Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

2024-05-24 Thread Vahid Askarpour 
Hi Kazume,

I do not get spikes in the band structure either ( I use PBE fully-relativistic 
PSPs from PseudoDojo). It is the fatbands in which I get the spikes. My guess 
is there is a bug in the plotband.x code or I might be missing something here.

Thanks,
Vahid

On May 24, 2024, at 9:07 PM, Kazume NISHIDATE  wrote:

CAUTION: The Sender of this email is not from within Dalhousie.

Dear Vahid Askarpour,

I tried to plot the band using your input files.
I attached the band figure I just calculated along the
path of M to K with 100 k points.

My plot is just a band plot and not the 'fat' one but can't reproduce
the spikes of your figure.

I used the SSSP pseudo potentials, "Mo_ONCV_PBE-1.0.oncvpsp.upf” for
Mo and "s_pbe_v1.4.uspp.F.UPF" for S. So the difference of the pseudo
potentials may cause these spikes.




> 2024/05/25 6:46、Vahid Askarpour mailto:vh261...@dal.ca>>のメール:
>>
>> Dear QE community,
>>
>> Following the PP/examples/projected_bands_example for Pt, I have plotted the 
>> fatbands of ML-MoS2 with QE-7.2 and attached here. I have used both ibrav=0 
>> and ibrav=4 with the same outcome. I have two questions:
>>
>> 1. In the attached Mo_d-bands.png, there are spikes in the plot along K-G 
>> and M-K. Does anyone know how to eliminate them without manually editing the 
>> data?
>>
>> 2. The sum of all the weights are around 1 for most k-points but for some 
>> k-points, it is even up to 1.45. Does anyone know why the weights for some 
>> k-points are so high?
>>
>> Thank you,
>> Vahid
>>
>> Vahid Askarpour
>> Department of Physics and Atmospheric Science
>> Dalhousie University
>> Halifax, NS
>> CANADA



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, 
nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
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

Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

2024-05-24 Thread Kazume NISHIDATE 
Dear Vahid Askarpour,

I tried to plot the band using your input files. 
I attached the band figure I just calculated along the 
path of M to K with 100 k points.

My plot is just a band plot and not the 'fat' one but can't reproduce
the spikes of your figure. 

I used the SSSP pseudo potentials, "Mo_ONCV_PBE-1.0.oncvpsp.upf” for
Mo and "s_pbe_v1.4.uspp.F.UPF" for S. So the difference of the pseudo
potentials may cause these spikes.



band_compressed.pdf
Description: Adobe PDF document



> 2024/05/25 6:46、Vahid Askarpour のメール:
>> 
>> Dear QE community,
>> 
>> Following the PP/examples/projected_bands_example for Pt, I have plotted the 
>> fatbands of ML-MoS2 with QE-7.2 and attached here. I have used both ibrav=0 
>> and ibrav=4 with the same outcome. I have two questions:
>> 
>> 1. In the attached Mo_d-bands.png, there are spikes in the plot along K-G 
>> and M-K. Does anyone know how to eliminate them without manually editing the 
>> data?
>> 
>> 2. The sum of all the weights are around 1 for most k-points but for some 
>> k-points, it is even up to 1.45. Does anyone know why the weights for some 
>> k-points are so high?
>> 
>> Thank you,
>> Vahid
>> 
>> Vahid Askarpour
>> Department of Physics and Atmospheric Science
>> Dalhousie University
>> Halifax, NS
>> CANADA 



西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
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

[QE-users] ML-MoS2 fatbands: two questions/bugs

2024-05-24 Thread Vahid Askarpour 
Dear QE community,

Following the PP/examples/projected_bands_example for Pt, I have plotted the 
fatbands of ML-MoS2 with QE-7.2 and attached here. I have used both ibrav=0 and 
ibrav=4 with the same outcome. I have two questions:

1. In the attached Mo_d-bands.png, there are spikes in the plot along K-G and 
M-K. Does anyone know how to eliminate them without manually editing the data?

2. The sum of all the weights are around 1 for most k-points but for some 
k-points, it is even up to 1.45. Does anyone know why the weights for some 
k-points are so high?

Thank you,
Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, NS
CANADA

<>
___
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