[Pw_forum] how to know features of new versions (Paolo Giannozzi)

[Raj kamal]

prof. thank you for your kind reply

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*Rajkamal.A.*
*Research Scholar,(SRM UNIV).*
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Re: [Pw_forum] Alignment of total energy?

[Nicola Marzari]

Hi Ari,


yes, you can plot Vhartree or Vhartree_xc as they flattens out in the 
vacuum -
first should be shorter ranged (see Caspar Fall PhD thesis).

If you have a slab geometry, you can do a planar average in the directions
parallel to the slab.

Indeed, make sure it is flat - trickier if you have a charged system (for
a charged slab, it's a simple correction - see Dabo prb 2008).

nicola



On 27/02/2017 13:00, Ari P Seitsonen wrote:





>
> Dear Colleagues,
>
>   I tried to search the FAQ and archives but was not successful - sorry
> if this is already answered somewhere.
>
>   I am trying to calculate core level binding energies of atoms, and for
> this I need to align the total energies of the two calculations, with
> and without the core hole; the calculations are on surfaces/slabs, so I
> could use either the Fermi energies or the value of (dipole-corrected)
> potential in the vacuum. But I have forgotten which term is needed
> still... (Sorry, it is some 25 years when I was doing similar things.)
> Was it something like the average potential in the cell times some
> factor...?
>
>   Thank you in advance for any answer. :)
>
> Greetings from 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
>
>
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-- 
--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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Re: [Pw_forum] The unit of potential (??)

[Cristian Degli Esposti Boschi]

Hi Evan,

regarding your question below, various times I had to extract the 
potential with the same parameters for pp.x

AFAIK the units used in that case are ATOMIC RYDBERG UNITS, that means 
Rydbergs (Ry) for energy, and


1 Ry = 13.6057 eV


Cheers


 >Hello, everyone

 >I output the potential by pp.x (iflag = 3, output_format = 5), I like 
 >to know what is the unit of the potential, and how to convert to the 
 >unit with eV.
 >Thank you in advance.

 >Evan
 >USC, China

-- 
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via Gobetti, 101, 40129, Bologna, Italia
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email: degliesposti -AT- bo.imm.cnr.it
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[Pw_forum] Alignment of total energy?

[Ari P Seitsonen]

Dear Colleagues,

  I tried to search the FAQ and archives but was not successful - sorry if 
this is already answered somewhere.


  I am trying to calculate core level binding energies of atoms, and for 
this I need to align the total energies of the two calculations, with and 
without the core hole; the calculations are on surfaces/slabs, so I could 
use either the Fermi energies or the value of (dipole-corrected) potential 
in the vacuum. But I have forgotten which term is needed still... (Sorry, 
it is some 25 years when I was doing similar things.) Was it something 
like the average potential in the cell times some factor...?


  Thank you in advance for any answer. :)

Greetings from 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___
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Re: [Pw_forum] GGA+U

[Giuseppe Mattioli]

Dear Sohail Ahmad
Before all why 5.0.1? It is not only an outdated version (10/05/2012!) which 
nobody has anymore interest in debugging/improving, but it is also the 
first version of the 5.x release, and it is therefore probably full of bugs 
that have been corrected later. If you want to stick to 5.x, then use at 
least the latest 5.4.0 version, or switch to 6.0.

>  Dear All QE usersI wish to study ScN using GGA+U.I am using QE-5.0.1,If I 
> understood correctly , I need to modifyPW/set_hubbard_l.f90 and
> PW/tabd.f90

Yes, you should add data for Sc 

PW/src/tabd.f90

add

  CASE( 'Sc' )
hubbard_occ = 1.d0

just before

  CASE( 'Ti', 'Zr', 'Hf' )
hubbard_occ = 2.d0


/Espresso/5.4.0/Modules/set_hubbard_l.f90

 CASE( 'Ti', 'V',  'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', &
   'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', &
   'Hf', 'Ta', 'W',  'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg'  )

add 'Sc' to the list -->

 CASE( 'Ti', 'V',  'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', &
   'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', &
   'Hf', 'Ta', 'W',  'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', &
   'Sc'  )

> exact value of U for ScN ?

Of course nobody knows! You should estimate it, there are several 
(semiempirical or self-consistent) ways. Read this to start:
Himmetoglu, B.; Floris, A.; de Gironcoli, S.; Cococcioni, M. Int. J. Quantum 
Chem. 2014, 114, 14-49

HTH
Giuseppe

On Saturday, February 25, 2017 07:08:19 PM Sohail Ahmad wrote:
>  Dear All QE usersI wish to study ScN using GGA+U.I am using QE-5.0.1,If I 
> understood correctly , I need to modifyPW/set_hubbard_l.f90 and
> PW/tabd.f90 I found the file PW/src/tabd.f90 but don't see set_hubbard_l.f90 
> in PW/src 1.   Can any one explain where can I find this ?2.What
> exact line/values need to be modified ?3.   exact value of U for ScN ? Any 
> further guideline regarding input file is appreciated
> Best WishesSohail AhmadKing Khalid UniversitySaudi Arabia


- Article premier - Les hommes naissent et demeurent
libres et égaux en droits. Les distinctions sociales
ne peuvent être fondées que sur l'utilité commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la liberté,
la propriété, la sûreté et la résistance à l'oppression.


   Giuseppe Mattioli
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10
   I 00015 - Monterotondo Stazione (RM), Italy
   Tel + 39 06 90672342 - Fax +39 06 90672316
   E-mail: 
   http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
   ResearcherID: F-6308-2012

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Re: [Pw_forum] "vague question" (renamed --> Re: Pw_forum Digest, Vol 115, Issue 25)

[Giuseppe Mattioli]

Dear unknown user
It would be nice if you read the forum rules before posting...

1) Please always provide name and scientific affiliation in your messages
2) Please don't hit "Reply" to the Digest. Start a new thread and use a 
meaningful subject
3) Don't ask vague questions whose answers you can anyway find by using 
google...

HTH
Giuseppe

On Saturday, February 25, 2017 04:14:57 PM hamid elbushra wrote:
> Hello for all
> so l need the in put of TiO2 ( bluk)
> Thanks
> 


- Article premier - Les hommes naissent et demeurent
libres et égaux en droits. Les distinctions sociales
ne peuvent être fondées que sur l'utilité commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la liberté,
la propriété, la sûreté et la résistance à l'oppression.


   Giuseppe Mattioli
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10
   I 00015 - Monterotondo Stazione (RM), Italy
   Tel + 39 06 90672342 - Fax +39 06 90672316
   E-mail: 
   http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
   ResearcherID: F-6308-2012

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Re: [Pw_forum] All Lowdin charges are zero

[Giuseppe Mattioli]

Dear Semen
Flicking through the QE pseudopotential page
http://www.quantum-espresso.org/pseudopotentials/
among many other, I've found these ones that should suitable for your purpose 
(but you should always check with the appropriate convergence tests...).

Ultrasoft PPs (suggested cutoffs: ecutwfc=40.0, ecutrho=320.0~400.0)
Mo.pbe-spn-rrkjus_psl.0.2.UPF
S.pbe-n-rrkjus_psl.0.1.UPF
C.pbe-n-rrkjus_psl.0.1.UPF
H.pbe-rrkjus_psl.0.1.UPF
Cl.pbe-n-rrkjus_psl.0.1.UPF

HTH
Giuseppe

On Friday, February 24, 2017 08:12:20 PM Semen Yesylevskyy wrote:
> Dear Giuseppe,
> Thank you very much, now it is finally clear for me!
> Indeed I used PPs from "official" site. I had no idea that they may not 
> contain some crucial pieces of information like wavefucntions.
> I really don't want to regenerate them at this stage because this work is a 
> small side project which does not justify going so deep into the field.
> Are there any databases of pre-computed PPs with pseudowavefunctions included 
> for H,C,Cl,S,Mo atoms?
> 
> Sincerely,
> Semen
> 
> >Пятница, 24 февраля 2017, 18:40 +02:00 от Giuseppe Mattioli 
> >:
> >
> >
> >Dear Semen
> >I suppose that you know what a pseudopotential is and how does it work... If 
> >you don't, I recommend first that you read this guide
> >your-path-to Espresso-6.0/atomic/Doc/pseudo-gen.pdf
> >and some of the references contained therein.
> >Pseudopotentials can be generated by using the ld1.x (aka atomic) code 
> >embedded in the QE distributuin, but they are more often imported from
> >various databases that are NOT part of the distribution, and are in such 
> >case used "at your own risk", even if there is a diffuse knowledge
> >between QE users regarding the generation and usage of several kinds of 
> >pseudopotential.
> >
> >In your case, the optimized norm-conserving Vanderbilt's pseudopotentials 
> >(ONCV PPs)  downloaded from this database
> >http://www.quantum-simulation.org/potentials/sg15_oncv/
> >do not contain the pseudowavefunctions, so projwfc.x does not find a 
> >suitable set of atomic orbitals to calculate the atomic projection of
> >Kohn-Sham orbitals and the Lowdin partition of valence charge.
> >
> >If you want to use such PPs you should
> >
> >a) download and install the Hamann's code
> >
> >b) re-generate the same PPs by yourself with the input you find in the 
> >header at the beginning of the PP file
> >
> >And this was explained by Lorenzo Paulatto in the old thread mentioned in my 
> >previous mail.
> >Â 
> >I suppose that it is not exactly easy for a newbie of PP generation, so for 
> >the time being I can only suggest you to use different
> >pseudopotentials, or to try to find whether there is anybody who can do this 
> >work for you...:-)
> >HTH
> >Giuseppe
> >
> >On Friday, February 24, 2017 06:58:34 PM Semen Yesylevskyy wrote:
> >> Dear Giuseppe,
> >> Thank you for quick reply, but I hardly understand the terms and local 
> >> moonspeak because I'm  using Quantum Espresso for few days only.
> >> I understand that some information for projwfc is missed but the topic you 
> >> mentioned does not give me any clue of what should I do with my input
> >> to
> >> have it. Could you please point me to some step-by-step instruction of 
> >> what should I do to get correct Lowdin charges? I googled for this
> >> extensively and the only thing which I've found is the following: 1) do 
> >> optimization with pw.x
> >> 2) do scf with pw.x
> >> 3) run projwfc.x
> >> 
> >> That is what I did without success...
> >> 
> >> Sincerely,
> >> Dr. Semen Yesylevskyy
> >> 
> >> Department of Physics of Biological Systems
> >> Institute of Physics of NAS of Ukraine
> >> 
> >> >Пятница, 24 февраля 2017, 17:44 
> >> >+02:00 от Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it >:
> >> >
> >> >
> >> >
> >> >Dear Colleague (please sign always the posts with name and affiliation)
> >> >
> >> >ONCV PPs do not contain pseudowavefunctions, if you do not say to the 
> >> >Hamann's code to include them.
> >> >Look for this old thread in the QE forum
> >> >
> >> >[Pw_forum] rebuilding ONCV PPs with PP PSWFC for projwfc
> >> >
> >> >That should contain all you need to rebuild a PP with wfcs and to obtain 
> >> >Lowdin charges with projwfc.x
> >> >
> >> >HTH
> >> >Giuseppe
> >> >
> >> >On Friday, February 24, 2017 06:30:47 PM Semen Yesylevskyy wrote:
> >> >> Dear All,
> >> >> I'm new to QE so please forgive if I'm missing something very obvious. 
> >> >> I'm trying to study the charge transfer between organic molecules and
> >> >> MoS2
> >> >> monolayer. I optimized the system, did an scf and then tried to get 
> >> >> Lowdin charges with projwcf. However, all charges are almost zero which 
> >> >> is
> >> >> not
> >> >> what I can expect:
> >> >> 
> >> >> Lowdin Charges:
> >> >>  Atom #   1: total charge =   0., s =  0.,
> >> >>  Atom #   1: total charge =   0., p =  0., pz=