Re: [QE-users] Inverse of S operation

[Paolo Giannozzi]

Correct on both counts - Paolo


On Sun, Jul 14, 2019 at 2:35 AM John McFarland  wrote:

> I think I have the answer. The subroutine S^-1 is sm1_psi and S only
> changes if the ion positions change.
>
> Get Outlook for Android 
>
> --
> *From:* John McFarland
> *Sent:* Saturday, July 13, 2019 1:00:39 PM
> *To:* users@lists.quantum-espresso.org 
> *Subject:* Inverse of S operation
>
> Dear all,
>
> ESPRESSO has a subroutine calles s_psi() that applies the S matrix to the
> wavefunction. Is there a way to apply the inverse of S to the wavefunction?
>
> Also, is S constant throught the SCF iterations?
>
> Thanks in advance for any replies.
>
> Get Outlook for Android 
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Fermi Level at Valence Band

[Paolo Giannozzi]

On Tue, Jul 16, 2019 at 8:34 PM Latifur Rahman Tanzil <
latif.tanzil...@gmail.com> wrote:

The Fermi level should be at the middle of Valence Band and Conduction
> Band. Why does it pin to valence band every time a semiconductor dos is
> calculated ??
>

the code knows nothing about the correct T=0 limit of the Fermi level: it
performs a bisection and locates the Fermi energy that yields the correct
number of electrons, within some small threshold. It can be anywhere
between the top of the VB (plus a few times the gaussian broadening) and
the bottom of the CB (minus a few times the gaussian broadening.

Paolo




> Thank you !!!
>
> Md. Latifur Rahman
> EEE
> BUET
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Calculating the Madelung potential with QE

[Christian F Gervasi]

Hello,

I am currently working on a supercell slab model of an ionic crystal and 
wanted to calculate the Madelung potential for atoms at the surface of 
the slab. I suspect that I can do this using pp.x, but am unsure of 
which plot_num will do that for me, if any of them will.


Thanks,

--
Christian Gervasi
Graduate Teaching Fellow
Nazin Group
University of Oregon
(541) 346-8150
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Fermi Level at Valence Band

[Latifur Rahman Tanzil]

Dear all,

I am facing a problem for finding out the DOS of a semiconductor material.

The Fermi level should be at the middle of Valence Band and Conduction
Band. Why does it pin to valence band every time a semiconductor dos is
calculated ??

Thank you !!!

Md. Latifur Rahman
EEE
BUET
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Odd number of electrons yields even total magnetization

[José Carlos Conesa Cegarra]

Hi,

Sodium metal has an odd number of electrons per primitive unit cell 
(which contains a single atom), and however is nonmagnetic. The same 
applies to aluminum. This is the result of having a large overlap 
between orbitals, making the (in principle) spin up and spin down energy 
separation much smaller than the bandwidth so that spin up and down 
electrons are equaled in population. Did you verify whether this is your 
case?


Regards,

José Carlos

El 16/07/2019 a las 15:34, Ayestaran Latorre, Carlos escribió:

Hi,

I have a system consistent of a diamond slab with a boron 
substitutional defect, an adsorbed hydroxyl and an adsorbed hydrogen 
on the surface. The system has an odd number of electrons (487) and I 
run a spin polarized (nspin=2) structural relaxation (see attached). 
One would expect an odd value for the total magnetization, but the it 
quickly converges to zero.


I assumed this would be a side effect of smearing allowing partial 
electronic occupations (I employed gaussian smearing with 
degauss=0.02). I tried lowering the smearing value down to 0.001, both 
for gaussian and mv smearing, but only managed to get total 
magnetization ~ 0.3 Bohr mag/cell in both cases. Fixing 
tot_magnetization=1, however, yields a noticeably higher final energy 
(~0.3 eV).


When I run a structural relaxation on a similar system (with an 
adsorbed H2O molecule instead of the hydroxyl+hydrogen fragments), the 
total magnetization satisfyingly reaches 1 Bohr mag/cell rather 
quickly. Other combinations (for example, without the H2O molecule at 
all) also give total magnetization values that don't match the 
even/odd number of electrons.


Regards,
Carlos Ayestaran Latorre




___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Odd number of electrons yields even total magnetization

[Ayestaran Latorre, Carlos]

Dear Farah,

I stumbled upon that work and an older question of yours in the forum similar 
to mine for that very FG system.

Even if our systems are different, did you notice whether having the right 
magnetisation had a large effect on the final energies/electronic structure? 
I'm not concerned with magnetic properties, only energies and structures; I was 
just puzzled by the fact I was getting unphysical results and inconsistent 
between similar systems (e.g., if I use a Si dopant instead of B, everything is 
fine). As you suggest, I guess it's just simple DFT trying to do its best in a 
strongly correlated system.

Kind regards,
Carlos

De: users  en nombre de FARAH MARSUSI 

Enviado: martes, 16 de julio de 2019 15:43
Para: Quantum ESPRESSO users Forum
Asunto: Re: [QE-users] Odd number of electrons yields even total magnetization

​Dear Carlos,

If everything in your input file is OK, when DFT suffers so much from self 
interaction error, e.g. for a highly correlated system, this may happen. Please 
see : " Carbon 144, 615 (2019).

Best wishes,

Farah.

On Tue, 07/16/2019 09:34 AM, "Ayestaran Latorre, Carlos" 
 wrote:
Hi,

I have a system consistent of a diamond slab with a boron substitutional 
defect, an adsorbed hydroxyl and an adsorbed hydrogen on the surface. The 
system has an odd number of electrons (487) and I run a spin polarized 
(nspin=2) structural relaxation (see attached). One would expect an odd value 
for the total magnetization, but the it quickly converges to zero.

I assumed this would be a side effect of smearing allowing partial electronic 
occupations (I employed gaussian smearing with degauss=0.02). I tried lowering 
the smearing value down to 0.001, both for gaussian and mv smearing, but only 
managed to get total magnetization ~ 0.3 Bohr mag/cell in both cases. Fixing 
tot_magnetization=1, however, yields a noticeably higher final energy (~0.3 eV).

When I run a structural relaxation on a similar system (with an adsorbed H2O 
molecule instead of the hydroxyl+hydrogen fragments), the total magnetization 
satisfyingly reaches 1 Bohr mag/cell rather quickly. Other combinations (for 
example, without the H2O molecule at all) also give total magnetization values 
that don't match the even/odd number of electrons.

Regards,
Carlos Ayestaran Latorre




--
This email was Anti Virus checked by  Security Gateway.

___
Quantum ESPRESSO is supported by MaX (http://www.max-centre.eu/quantum-espresso)
users mailing list 
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


--
This email was Anti Virus checked by  Security Gateway.
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Odd number of electrons yields even total magnetization

[FARAH MARSUSI]

​Dear Carlos,

If everything in your input file is OK, when DFT suffers so much from self 
interaction error, e.g. for a highly correlated system, this may happen. Please 
see : " Carbon 144, 615 (2019).


Best wishes,


Farah.

On Tue, 07/16/2019 09:34 AM, "Ayestaran Latorre, Carlos" 
 wrote:
> 








Hi,


> 


I have a system consistent of a diamond slab with a boron substitutional 
defect, an adsorbed hydroxyl and an adsorbed hydrogen on the surface. The 
system has an odd number of electrons (487) and I run a spin polarized 
(nspin=2) structural relaxation (see attached).
 One would expect an odd value for the total magnetization, but the it quickly 
converges to zero.

> 



> 


I assumed this would be a side effect of smearing allowing partial electronic 
occupations (I employed gaussian smearing with degauss=0.02). I tried lowering 
the smearing value down to 0.001, both for gaussian and mv smearing, but only 
managed to get total magnetization
 ~ 0.3 Bohr mag/cell in both cases. Fixing tot_magnetization=1, however, yields 
a noticeably higher final energy (~0.3 eV).


> 


When I run a structural relaxation on a similar system (with an adsorbed H2O 
molecule instead of the hydroxyl+hydrogen fragments), the total magnetization 
satisfyingly reaches 1 Bohr mag/cell rather quickly. Other combinations (for 
example, without the H2O
 molecule at all) also give total magnetization values that don't match the 
even/odd number of electrons.


> 


Regards,

Carlos Ayestaran Latorre


> 



> 



> 





-- 
This email was Anti Virus checked by  Security Gateway.


___
> Quantum ESPRESSO is supported by MaX 
> (http://www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users


-- 
This email was Anti Virus checked by  Security Gateway.
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Odd number of electrons yields even total magnetization

[Ayestaran Latorre, Carlos]

Hi,

I have a system consistent of a diamond slab with a boron substitutional 
defect, an adsorbed hydroxyl and an adsorbed hydrogen on the surface. The 
system has an odd number of electrons (487) and I run a spin polarized 
(nspin=2) structural relaxation (see attached). One would expect an odd value 
for the total magnetization, but the it quickly converges to zero.

I assumed this would be a side effect of smearing allowing partial electronic 
occupations (I employed gaussian smearing with degauss=0.02). I tried lowering 
the smearing value down to 0.001, both for gaussian and mv smearing, but only 
managed to get total magnetization ~ 0.3 Bohr mag/cell in both cases. Fixing 
tot_magnetization=1, however, yields a noticeably higher final energy (~0.3 eV).

When I run a structural relaxation on a similar system (with an adsorbed H2O 
molecule instead of the hydroxyl+hydrogen fragments), the total magnetization 
satisfyingly reaches 1 Bohr mag/cell rather quickly. Other combinations (for 
example, without the H2O molecule at all) also give total magnetization values 
that don't match the even/odd number of electrons.

Regards,
Carlos Ayestaran Latorre





a1.pwi
Description: a1.pwi
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] noise in beta-projectors of f angular momenta

[Malte Sachs]

Dear all,

I have found some strange noise in the beta-projectors of the f angular 
momentum channels of f-element pseudos at small grid radii (see e.g. the 
picture attached for the f-channels of the 
U.pbe-spfn-kjpaw_psl.1.0.0.UPF pseudo from the QE webpage). This noise 
is only present in the f-channels and also stays by variing the DFT 
functional. The pseudos were created with the ld1.x code of the QE 6.4.1 
version. Is there any explanation for this behavior and is this harmful, 
e.g. for SCF convergence?


Best regards,

Malte Sachs

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

 
   title='U',
   zed=92.0,
   rel=1,
   config='[Rn] 6d1.5 7s2.0 7p0. 5f2.5',
   iswitch=3,
   dft='PBE'
 /
 
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='U.pbe-spfn-kjpaw_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=2.1,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.5,
   tm=.true.
   file_beta = 'beta.dat'
 /
8
6S  1  0  2.00  0.00  1.20  1.40  0.0
7S  2  0  2.00  0.00  1.20  1.40  0.0
6P  2  1  6.00  0.00  1.30  2.20  0.0
7P  3  1  0.00  5.00  1.30  2.20  0.0
6D  3  2  1.50  0.00  2.00  2.20  0.0
6D  3  2  0.00  4.80  2.00  2.20  0.0
5F  4  3  2.50  0.00  1.00  1.30  0.0
5F  4  3  0.00 -0.50  1.00  1.30  0.0
<>

smime.p7s
Description: S/MIME Cryptographic Signature
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users