Re: [Pw_forum] Pseudopotential Radius for K

[Ari P Seitsonen]

Dear Lance Kavalsky,

  A wild guess: s was the local component of the pseudo potential? I 
agree, the cut-off radius should have been listed though.


Greetings from Rainy Paris,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Tue, 9 Jan 2018, Lance Kavalsky wrote:



Hello all,


For the Potassium pseudopotential K.pbe-mt_fhi.UPF from the website, I am 
trying to find the cutoff
radius.


When reading through the file, I see that in the Nonlocal section, cutoff radii 
are provided for each of
the angular momenta (except for the s-orbitals), but what units are these in? 
Also, I noticed that the
s-orbital is not listed in either this section, nor in the semilocal section 
where the beta projectors for
calculating the nonlocal component are listed (no L=0).


Why might the L=0 projector not be detailed within the file? And is it safe to 
assume that for all L the
cutoff radius applied would be the same?


I would very much appreciate any clarification on this matter.


Thanks,

Lance Kavalsky

HBSc., MASc. student

Dept. of Materials Science and Engineering

University of Toronto


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[Pw_forum] Pseudopotential Radius for K

[Lance Kavalsky]

Hello all,


For the Potassium pseudopotential 
K.pbe-mt_fhi.UPF
 from the website, I am trying to find the cutoff radius.


When reading through the file, I see that in the Nonlocal section, cutoff radii 
are provided for each of the angular momenta (except for the s-orbitals), but 
what units are these in? Also, I noticed that the s-orbital is not listed in 
either this section, nor in the semilocal section where the beta projectors for 
calculating the nonlocal component are listed (no L=0).


Why might the L=0 projector not be detailed within the file? And is it safe to 
assume that for all L the cutoff radius applied would be the same?


I would very much appreciate any clarification on this matter.


Thanks,

Lance Kavalsky

HBSc., MASc. student

Dept. of Materials Science and Engineering

University of Toronto
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[Pw_forum] MaX International Conference 2018 "Materials Design at the Exascale: High-Performance and High-Throughput Computing" - Trieste (IT) - January 29-31, 2018

[Andrea Ferretti]

save the date and sorry for cross posting
take care
Andrea



 Messaggio Inoltrato 
Oggetto:
Psi-k: MaX International Conference 2018 "Materials Design at the 
Exascale: High-Performance and High-Throughput Computing" -

Trieste (IT) - January 29-31, 2018
Data:
Tue, 9 Jan 2018 17:12:30 +0530
Mittente:
Psi-k Network 
A:
maria.bartolace...@nano.cnr.it

Event listings

New post from maria.bartolacelli

MAX INTERNATIONAL CONFERENCE 2018 "MATERIALS DESIGN AT THE EXASCALE: 
HIGH-PERFORMANCE AND HIGH-THROUGHPUT COMPUTING" -
TRIESTE (IT) - JANUARY 29-31, 2018

We are pleased to announce that the Conference on "Materials Design at the 
Exascale: High-Performance and High-Throughput
Computing", organized by the MaX European Centre of Excellence 
(http://www.max-centre.eu/), will be held in Trieste on January
29-31, 2018.

The general focus of the Conference is on scientific advances in computational 
materials research as well as future
developments in the exascale perspective. The program will include oral 
sessions with invited speakers only plus a dedicated
poster session on topics including -- but not limited to--:

    Scientific advances in materials research exploiting high-performance 
computing
    High-throughput computing for materials discovery
    New avenues from data analytics / artificial intelligence in materials 
science
    Trends in high performance computing and codesign towards exascale
    New algorithms for first principles simulations.

Confirmed invited speakers include:

Anu Baby, Univeristà di Milano Bicocca (IT)
Stefano Baroni, SISSA (IT)
Luca Benini, Università di Bologna (IT) & ETH (CH)
Stephan Bluegel, FZ-Juelich (DE)
Pietro Bonfà, CINECA (IT)
Roberto Car, Princeton University, NJ (USA)
Ivan Carnimeo, SISSA (IT)
Juan Carrasquilla, Perimeter Institute (CA)
Carlo Cavazzoni, CINECA (IT)
Alessandro Curioni, IBM (CH)
Thierry Deutsch, CEA-Inac (FR)
Massimiliano Fatica, NVIDIA (USA)
Geoffroy Hautier, UCL-NAPS (BE)
Juerg Hutter, University of Zurich (CH)
Karsten Jacobsen, Technical University of Denmark (DK)
Anton Kohzenvnikov, CSCS (CH)
Boris Kozinsky, Harvard University (USA)
Lin Lin, University of California, Berkeley, CA (USA)
Stephan Mohr, BSC (ES)
Nicolas Mounet, EPFL (CH)
Dirk Pleiter, Juelich Supercomputing Center (DE)
Deborah Prezzi, CNR Nano (IT)
Maria Clelia Righi, Unimore (IT)
Davide Sangalli, CNR-ISM (IT)
Stefano Sanvito, Trinity College Dublin (IE)
Thomas Sterling, Indiana University, Bloomington, IN (USA)
Leopold Talirz, EPFL (CH)
David Wilkins, EPFL (CH)
Zeila Zanolli, RWTH (DE)

There is no registration fee for the conference and convenient accommodations 
are available at the ICTP guesthouses. There are
still slots for poster presentations, which can be submitted together with the 
online registration at the dedicated ICTP page:
https://e-portal.ictp.it/applicant/login.

Registration deadline: January 20, 2018.

Further information and program updates on the MaX and ICTP websites:
http://www.max-centre.eu/international-conference-2018/
http://indico.ictp.it/event/8004/

Best regards,

Maria Bartolacelli

on behalf of the Organizing Committee

Maria Bartolacelli
S3 Secretariat
CNR - Istituto di Nanoscienze
Via Campi 213/A, 41125 Modena
tel. +39 059 2055329
fax +39 059 2055651
e-mail: maria.bartolace...@max-centre.eu
www.max-centre.eu

http://psi-k.net/events/max-international-conference-2018-materials

 

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Re: [Pw_forum] Could not find the mode symmetry after phonon frequency calculation of gamma point

[黄志硕]

Dear Prof. Sitangshu Bhattacharya,

Thank you for your quick reply and these advice on how to eliminate imaginary 
frequency. 

But it is not reasonable for that pseudo-potential could influence symmetry of 
modem, and it seems to me that the symmetry of vibration mode is only 
determined by the symmetry of the crystal. I wonder if the symmetry of the 
crystal changed when you used a different pseudo-potential to relax the crystal 
cell?

Best regards
Zhishuo Huang
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Re: [Pw_forum] Could not find the mode symmetry after phonon frequency calculation of gamma point

[Sitangshu Bhattacharya]

Dear Zhishuo,

You can see the mode information when verbosity is high in scf output
(report) file. I am sorry, if the pictures are not visible. Here is a
result with a certain pseudo operating on ibrav 4 crystal structure:
 q = (0.0   0.0   0.0 )

 **
 freq (1) =  -0.917705 [THz] = -30.611333 [cm-1]
 freq (2) =   0.892747 [THz] =  29.778839 [cm-1]
 freq (3) =   0.892747 [THz] =  29.778839 [cm-1]
 freq (4) =   5.229748 [THz] = 174.445607 [cm-1]
 freq (5) =   5.229748 [THz] = 174.445607 [cm-1]
 freq (6) =   7.453800 [THz] = 248.632002 [cm-1]
 freq (7) =   7.453800 [THz] = 248.632002 [cm-1]
 freq (8) =   7.469963 [THz] = 249.171131 [cm-1]
 freq (9) =   9.218972 [THz] = 307.511813 [cm-1]
 **

 Mode symmetry, D_3h (-62m) point group:

 freq (  1 -  1) =-30.6  [cm-1]   --> A''2I
 freq (  2 -  3) = 29.8  [cm-1]   --> E'  I+R
 freq (  4 -  5) =174.4  [cm-1]   --> E'' R
 freq (  6 -  7) =248.6  [cm-1]   --> E'  I+R
 freq (  8 -  8) =249.2  [cm-1]   --> A'_1R
 freq (  9 -  9) =307.5  [cm-1]   --> A''2I


And here is the result done on the same structure with another pseudo with
same constraint on same structure:
 q = (0.0   0.0   0.0 )

 **
 freq (1) =   0.215200 [THz] =   7.178313 [cm-1]
 freq (2) =   0.254327 [THz] =   8.483433 [cm-1]
 freq (3) =   0.510191 [THz] =  17.018144 [cm-1]
 freq (4) =   5.050369 [THz] = 168.462168 [cm-1]
 freq (5) =   5.074174 [THz] = 169.256234 [cm-1]
 freq (6) =   7.173385 [THz] = 239.278353 [cm-1]
 freq (7) =   7.187844 [THz] = 239.760658 [cm-1]
 freq (8) =   7.251512 [THz] = 241.884398 [cm-1]
 freq (9) =   8.954276 [THz] = 298.682514 [cm-1]
 **

 Mode symmetry, C_2v (mm2)  point group:

 freq (  1 -  1) =  7.2  [cm-1]   --> A_1  D_1  S_1   I+R
 freq (  2 -  2) =  8.5  [cm-1]   --> B_2  D_4  S_4   I+R
 freq (  3 -  3) = 17.0  [cm-1]   --> B_1  D_3  S_3   I+R
 freq (  4 -  4) =168.5  [cm-1]   --> A_2  D_2  S_2   R
 freq (  5 -  5) =169.3  [cm-1]   --> B_2  D_4  S_4   I+R
 freq (  6 -  6) =239.3  [cm-1]   --> A_1  D_1  S_1   I+R
 freq (  7 -  7) =239.8  [cm-1]   --> B_1  D_3  S_3   I+R
 freq (  8 -  8) =241.9  [cm-1]   --> A_1  D_1  S_1   I+R
 freq (  9 -  9) =298.7  [cm-1]   --> B_2  D_4  S_4   I+R

Both the pseudos are norm conserving. Clearly, the 1st pseudo detects the
mode symmetry correctly. Increasing more harder constraint results the 9
modes to converge and produces the correct dispersion, but the mode
symmetry is somehow wrongly read in the 2nd case. I am using QE v 6.1.
THere are few options to get rid of imaginary freqencies: Relax the
structure well in the order of 10^-6 or less. Do the phonon on a supercell.
Change your ASR to a different value. Compare the lattice constants with
the available experimental data.

Regards,
Sitangshu

On Tue, Jan 9, 2018 at 5:49 PM, 黄志硕  wrote:

> Dear Prof. Sitangshu Bhattacharya,
>
>
>
> Thank you for your reply. But what do you mean by ‘scf report file’? Is it
> the output file of scf calculation? I don’t see the symmetry information in
> the output file of scf calculation.
>
>
>
> For the pseudopotential, I tested them. The consistent between the AE
> energy and PS energy is well as well as the logarithmic derivatives. I also
> tested them in band-structure calculations, and they also produced nearly
> the same band structures with other PPs provided by quantum espresso PP
> library. And the phonon dispersion calculated with these PPs seem
> reasonable.
>
>
>
> And by the way, I could not view the pictures you posted.
>
>
>
> Best regards
>
> Zhishuo Huang
>
>
>
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-- 
**
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Nanoscale Electro-Thermal Laboratory,
Department of Electrical 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: 

[Pw_forum] Is it possible to calculated IR and Raman spectra for molecules adsorbed on metal surfaces

[jibiaoli]

Dear All,


I learned from the maillist that pure metallic systems do not have IR and Raman 
active modes, thereby it's meaningless to calculated IR and Raman spectra for 
those systems. However, I am very much interested in molecules adsorbed on 
metal surfaces, is it possible to get IR and Raman spectra for molecules/metal 
systems through QE calculations?


Best


Jibiao Li


Yangtze Normal University, China___
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Re: [Pw_forum] Could not find the mode symmetry after phonon frequency calculation of gamma point

[黄志硕]

Dear Prof. Sitangshu Bhattacharya,

Thank you for your reply. But what do you mean by ‘scf report file’? Is it the 
output file of scf calculation? I don’t see the symmetry information in the 
output file of scf calculation.

For the pseudopotential, I tested them. The consistent between the AE energy 
and PS energy is well as well as the logarithmic derivatives. I also tested 
them in band-structure calculations, and they also produced nearly the same 
band structures with other PPs provided by quantum espresso PP library. And the 
phonon dispersion calculated with these PPs seem reasonable.

And by the way, I could not view the pictures you posted.

Best regards
Zhishuo Huang

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Re: [Pw_forum] Could not find the mode symmetry after phonon frequency calculation of gamma point

[黄志硕]

Dear Prof. Paolo Giannozzi, 

The threshold of convergence is 10^-17 in phonon calculation. I checked that if 
the threshold convergence is 10^-15, it is the same case that the symmetry of 
the two-fold frequencies could not be determined. However, if the convergence 
threshold is smaller, I would get imaginary frequencies even after applying 
ASR. 

Best regards
Zhishuo Huang
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[Pw_forum] problem calculating pdos (projwfc.x)

[B S Bhushan]

Dear experts,

I am trying to calculate the DOS and PDOS of transition metal adsorbed
graphene supercell.

DOS has been computed successfully, however I am getting problem with PDOS
(projwfc.x). The error is shown below,


---
 Calling pprojwave 

  Problem Sizes
  natomwfc =  188
  nbnd =  120
  nkstot   =  365
  npwx =  774
  nkb  =  400


 %%%
%%%
 Error in routine davcio (10):
 error while reading from file "/home/external/iiitm/santhib/
g_fe_pd_11/./g_fe_pd_11.wfc46"
 %%%
%%%



Attached are the input script of vc-relax and nscf,  and the output error
file.


pdos.out
Description: Binary data


vc_relax.in
Description: Binary data


nscf.in
Description: Binary data
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