[QE-users] [Webinar] Multiscale and data-driven methods for the simulation of material failure

[Dr.Mosab Banisalman]

Dear colleagues,

We are excited to introduce yet another enlightening session in our MatSQ
Webinar Series at Materials Square, and we cordially invite you all! Kindly
register for the event through the following link:
https://www.materialssquare.com/webinar

In this webinar, we present our esteemed guest, *Prof. James Kermode* from
the School of Engineering at the University of Warwick. Prof. Kermode is
renowned for his avant-garde research focuses on multiscale materials
modelling algorithms and software with a particular focus on machine
learning and data-driven approaches. He currently directs the EPSRC Centre
for Doctoral Training in Modelling of Heterogeneous Systems (HetSys) and
the Warwick Centre for Predictive Modelling (WCPM).

During this webinar, Prof. Kermode will highlight the latest advancements
in atomistic algorithms for chemo-mechanical systems where local chemistry
and long-range stress converge, such as at crack tips or dislocation cores.
He'll cover: (i) Hybrid quantum/classical methods, focusing on recent
applications in dislocation motion in tungsten and diamond fracture, and
(ii) The creation of machine learning surrogate models for electronic
structure models or at the interatomic potential level.

*Webinar Title*: "Multiscale and data-driven methods for the simulation of
material failure” (*University of Warwick, UK*)

*The schedule for the webinar is as follows:*

- Thurs, Oct 26, 2023, 02:00 ~ 03:00 | Los Angeles (PDT)

- Thurs, Oct 26, 2023, 05:00 ~ 06:00 | New York (EDT)

- Thurs, Oct 26, 2023, 11:00 ~ 12:00 | Paris (CEST)

- Thurs, Oct 26, 2023, 12:00 ~ 13:00 | Riyadh (KSA)

- Thurs, Oct 26, 2023, 14:30 ~ 15:30 | New Delhi (IST)

- Thurs, Oct 26, 2023, 18:00 ~ 19:00 | Seoul (KST)



Secure your spot for our insightful session at
https://www.materialssquare.com/webinar . As always, there is no
registration fee for Materials Square webinars.

We look forward to having you with us virtually!

Kind regards,

Mosab@ Virtual Lab Inc.
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Re: [QE-users] QE-TDDFT

[ivanpck-cetmic.unlp.edu.ar via users]

El 2023-10-11 10:31, 马雨薇 escribió:


Dear Sir,
Thank you very much for your patience in answering my questions.
I don't know how to create a pseudopotential with a hole in the core. 
Do you still have the input file when you used the TDDFT module to 
solve the absorption spectrum of metal Al? Could you show me? Thank you 
very much again.

Yours sincerely,
Yuwei Ma.
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For sure, I'm glad to help.

First of all, and acording to a tutorial, you have to use the ld1.x to 
creat the pseudopotential (pp) with the hole moving one electron from 
the core to an unocupied orbital (you have to know the electronic 
transition). The ld1.x also gives you the Al.wfs that you need after. 
Then you'll have two pp: one without core hole (mean Al.UPF) and other 
with the core hole (Al-h.UPF), and that means there are two species.


The next step is the scf calculation, I used this input:

&control
calculation='scf',
prefix='kao',
restart_mode='from_scratch',
pseudo_dir = "./",
outdir='./outdir/',
/
&system
ibrav= 0, nat= 34, ntyp= 5,
ecutwfc = 50
nbnd=150
occupations='smearing',
tot_charge=1
smearing='gauss',
degauss=0.01,
input_dft='PBE',
nspin = 2,
!starting_magnetization(1)=1.0,
starting_magnetization(2)=1.0,
tot_magnetization=0,
/
&ELECTRONS
/
CELL_PARAMETERS (angstrom)
ATOMIC_SPECIES
Al 26.9815 Al.UPF
Alh 26.9815 Al-h.UPF
Si 28.0860 Si.wc.EFG.UPF
O 15.9994 O.wc.EFG.UPF
H 1.00797 H.wc.EFG.UPF

You have to pay attention to the system's charge and the spin if is 
necessary. Finally you can do the xspectra calculation using the xiabs=2 
(because is the absorbing specie's position in the scf input). I'll let 
you this tutorial that you can find on internet 
(https://indico.ictp.it/event/a11191/session/17/contribution/9/material/0/0.pdf). 
If you need something else you can write to me 
(iv...@cetmic.unlp.edu.ar)


Best wishes!

Polcowñuk Ivan

Links:
--
[1] http://www.max-centre.eu___
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Re: [QE-users] QE-TDDFT

[Kazume NISHIDATE]

Hi, Yuwei Ma

no mention?
It's okay it may be you way but I just wanted say that ...


> 2023/10/11 22:31、马雨薇 のメール:
> 
> Dear Sir,
>  Thank you very much for your patience in answering my questions.
>  I don't know how to create a pseudopotential with a hole in the core. Do you 
> still have the input file when you used the TDDFT module to solve the 
> absorption spectrum of metal Al? Could you show me? Thank you very much again.
> Yours sincerely,
> Yuwei Ma.
> ___
> 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

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/

___
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Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[Iurii Timrov via users]

Dear Yuwei,


This is very basic. I recommend you to check this QE school: 
https://www.youtube.com/watch?v=_AfmMHnwDew


One way how to do it is to plot the density of states and see whether there is 
band gap.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of 马雨薇 

Sent: Wednesday, October 11, 2023 3:19:12 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

Dear Iurii,
  Thank you very much for your patience in answering my questions.
  I have one last question. What are the signs from the vc-relax output file to 
check and verify that the system is relaxed to a non-metallic ground state? 
Could you please advise me again? Thank you very much.
 Yours sincerely,
 Yuwei Ma.
___
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[QE-users] QE-TDDFT

[马雨薇]

Dear Sir,
  Thank you very much for your patience in answering my questions.
  I don't know how to create a pseudopotential with a hole in the core. Do you 
still have the input file when you used the TDDFT module to solve the 
absorption spectrum of metal Al? Could you show me? Thank you very much again.
 Yours sincerely,
 Yuwei Ma.
___
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
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[QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[马雨薇]

Dear Iurii,
  Thank you very much for your patience in answering my questions.
  I have one last question. What are the signs from the vc-relax output file to 
check and verify that the system is relaxed to a non-metallic ground state? 
Could you please advise me again? Thank you very much.
 Yours sincerely,
 Yuwei Ma.
___
The Quantum ESPRESSO community stands by the Ukrainian
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effects that the Russian military offensive has on their
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Re: [QE-users] QE-TDDFT

[ivanpck-cetmic.unlp.edu.ar via users]

El 2023-10-11 06:05, 马雨薇 escribió:


Hello Sir,
I am a first-year graduate student at Lanzhou University in China.
I am writing to ask you about TDDFT calculation in QE. So I'm sorry for 
the trouble. When I calculate the system with only carbon atoms, I can 
start from the scf calculation, and then do the lanczos iteration, and 
the spectrum in the last step can be calculated normally. But the 
system containing the metal suggests that the module does not extend to 
the metal. Can the absorption spectrum of the metal be calculated by 
Quantum Espresso? However, I found that the system containing metal was 
optimized from vc-relax, and then scf, lanczos, spectrum, etc., could 
be calculated normally. What is the reason for this?

I'm looking forward to your reply. Thank you in advance.
Best wishes!
Yours sincerely,
Yuwei Ma.
___
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Hello

I've worked with the xspectra and I've also had problems with metallic 
sistems. In my case I was working with Al, to solved the problem I added 
charge to the scf input, I mean one positive charge. I don't know If 
you're following the tutorial, but first you have to create a 
pseudopotential with a hole in the core, because of that the final 
system takes a positive charge. If that don't work for you pay attention 
to the number of absorbent species,there should only be one per 
calculation.


Finally if your problem remains I can recommend you a program who takes 
the relaxed structure form QE and simulates an absorption spectrum.


Best wishes!
Polcowñuk Ivan

Centro de Tecnología de recursos Minerales y Cerámica (CETMIC)
UNLP-CIC-CONICET, Argentina
iv...@cetmic.unlp.edu.ar


Links:
--
[1] http://www.max-centre.eu___
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Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[Iurii Timrov via users]

Dear Yuwei,


> If the metal system is optimized first (vc-relax), then scf, lanczos.x and 
> spectrum.x. The absorption spectrum calculated at this point is not the 
> absorption spectrum of the metal, right? Because the metal has relaxed into a 
> nonmetallic state. Is that right?


You need to check your output files and verify whether the system relaxed to 
the non-metallic ground state.


> If I want to use Quantum espresso to calculate the absorption spectrum of a 
> metal are there any other modules or methods? I am very much looking forward 
> to your reply.


I guess you can try Yambo. It is interfaced with QE. But I am not aware whether 
the absorption spectroscopy within TDDFT in Yambo is implemented for metals. 
You can check.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of 马雨薇 

Sent: Wednesday, October 11, 2023 3:01:07 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

Dear Iurii,
  Thank you very much for your reply.
  If the metal system is optimized first (vc-relax), then scf, lanczos.x and 
spectrum.x. The absorption spectrum calculated at this point is not the 
absorption spectrum of the metal, right? Because the metal has relaxed into a 
nonmetallic state. Is that right? If I want to use Quantum espresso to 
calculate the absorption spectrum of a metal are there any other modules or 
methods? I am very much looking forward to your reply.
 Yours sincerely,
 Yuwei Ma.
___
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[QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[马雨薇]

Dear Iurii,
  Thank you very much for your reply.
  If the metal system is optimized first (vc-relax), then scf, lanczos.x and 
spectrum.x. The absorption spectrum calculated at this point is not the 
absorption spectrum of the metal, right? Because the metal has relaxed into a 
nonmetallic state. Is that right? If I want to use Quantum espresso to 
calculate the absorption spectrum of a metal are there any other modules or 
methods? I am very much looking forward to your reply.
 Yours sincerely,
 Yuwei Ma.
___
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Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[Kazume NISHIDATE]

> I found that the system containing metal was optimized from
>  vc-relax, and then scf, lanczos, spectrum, etc., could be
>  calculated normally. What is the reason for this?

I guess the system relaxed to a non-metallic state.
It may be suggesting the importance of structural relaxation.





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/

___
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Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[Iurii Timrov via users]

Dear Yuwei,


> But the system containing the metal suggests that the module does not extend 
> to the metal. Can the absorption spectrum of the metal be calculated by 
> Quantum Espresso?


Absorption spectroscopy using TDDFPT in QE (turbo_lanczos.x and 
turbo_davidson.x) is not implemented for metallic ground states.


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of 马雨薇 

Sent: Wednesday, October 11, 2023 2:28:43 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

Hello all,
  I am a first-year graduate student at Lanzhou University in China.
  I am writing to ask you about TDDFT calculation in QE. So I'm sorry for the 
trouble. When I calculate the system with only carbon atoms, I can start from 
the scf calculation, and then do the lanczos iteration, and the spectrum in the 
last step can be calculated normally. But the system containing the metal 
suggests that the module does not extend to the metal. Can the absorption 
spectrum of the metal be calculated by Quantum Espresso? However, I found that 
the system containing metal was optimized from vc-relax, and then scf, lanczos, 
spectrum, etc., could be calculated normally. What is the reason for this?
 I'm looking forward to your reply. Thank you in advance.
 Best wishes!
 Yours sincerely,
 Yuwei Ma.
___
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
___
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(www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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___
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[QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[马雨薇]

Hello all,
  I am a first-year graduate student at Lanzhou University in China.
  I am writing to ask you about TDDFT calculation in QE. So I'm sorry for the 
trouble. When I calculate the system with only carbon atoms, I can start from 
the scf calculation, and then do the lanczos iteration, and the spectrum in the 
last step can be calculated normally. But the system containing the metal 
suggests that the module does not extend to the metal. Can the absorption 
spectrum of the metal be calculated by Quantum Espresso? However, I found that 
the system containing metal was optimized from vc-relax, and then scf, lanczos, 
spectrum, etc., could be calculated normally. What is the reason for this?
 I'm looking forward to your reply. Thank you in advance. 
 Best wishes!
 Yours sincerely,
 Yuwei Ma.
___
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,
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[QE-users] QE-TDDFT

[马雨薇]

Hello Sir,
  I am a first-year graduate student at Lanzhou University in China.
  I am writing to ask you about TDDFT calculation in QE. So I'm sorry for the 
trouble. When I calculate the system with only carbon atoms, I can start from 
the scf calculation, and then do the lanczos iteration, and the spectrum in the 
last step can be calculated normally. But the system containing the metal 
suggests that the module does not extend to the metal. Can the absorption 
spectrum of the metal be calculated by Quantum Espresso? However, I found that 
the system containing metal was optimized from vc-relax, and then scf, lanczos, 
spectrum, etc., could be calculated normally. What is the reason for this?
 I'm looking forward to your reply. Thank you in advance. 
 Best wishes!
 Yours sincerely,
 Yuwei Ma.
___
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,
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Re: [QE-users] Self-consistent calculation of Hubbard U parameter diverges

[Dorde DANGIC]

Dear Iurii,

Thanks for clarification.

Kind regards,

Dorde

On Oct 11, 2023 10:14 AM, Iurii Timrov via users 
 wrote:

Dear Dorde,


The electronic configuration of Lu is [Xe] 
4f14 5d1 6s2


You are using QE v6.8 with the old Hubbard input syntax. The Hubbard manifold 
is hard-coded in this version and it is 4f for Lu (hubbard_l = 3). So you are 
trying to compute U for the 4f shell which is fully occupied.


The HP code is based on linear-response theory (DFPT to 1st order) which can be 
used for open shells only. If you try to use it for closed shells (like you 
do), the U parameter will diverge in the self-consistent cycle. This is indeed 
what you observe. Please have a look at this paper: K. Yu and E.A. Carter, J. 
Chem. Phys. 140, 121105 (2014).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Dorde 
DANGIC 
Sent: Wednesday, October 11, 2023 9:57:58 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Self-consistent calculation of Hubbard U parameter diverges

Dear all,

I have tried to calculate the Hubbard U parameter self-consistently using hp.x 
code distributed with quantum-espresso software. In my calculations, the 
estimate of the U parameter constantly increases with each iteration. I started 
with a value of 0.0001 in the 0th iteration, relaxed the structure, and ran scf 
calculation followed by hp.x calculation. The first estimate of the U parameter 
is 25.6456 eV. I ran the second iteration with this value (relaxed the 
structure and ran scf.x/hp.x) and got the second estimate of 116.1282 eV. On 
the third iteration, U was 1073.3687 eV. I tried calculations with 
'ortho-atomic' and 'atomic' projections. I tried calculations with the 
different starting U. I always get the divergence of the U parameter. I am 
using v.6.8 version of quantum-espresso. I attached pw.in and hp.in. Am I doing 
something wrong? If not, what could be the reason for this behavior?

pw.in:

&control
prefix = 'LuH'
calculation = "scf"
tprnfor = .true.
tstress = .true.
outdir='./'
pseudo_dir='/scratch/djordjedangic/LuNH/'
&end
&system
ibrav = 0
nat   = 4
ntyp  = 2
ecutwfc   = 100.0
occupations   = 'smearing'
smearing  = 'gaussian'
degauss = 0.015
input_dft = 'pbe'
lda_plus_u= .true.
lda_plus_u_kind   = 0
U_projection_type = 'ortho-atomic'
Hubbard_U(1)  = 0.0001
&end
&electrons
conv_thr = 1e-14
&end

ATOMIC_SPECIES
Lu  174.9668   Lu.upf
H   1.00784H.upf

K_POINTS automatic
12 12 12 0 0 0

CELL_PARAMETERS (angstrom)
  -2.494212191  -0.0   2.494212191
   0.0   2.494212191   2.494212191
  -2.494212191   2.494212191  -0.0

ATOMIC_POSITIONS (crystal)
Lu   -0.000.00   -0.00
H 0.250.250.25
H 0.750.750.75
H 0.500.500.50

hp.in:

&inputhp
prefix = 'LuH'
outdir='./'
nq1=6
nq2=6
nq3=6
conv_thr_chi=1.0d-12
/

Kind regards,

Dorde

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Re: [QE-users] Self-consistent calculation of Hubbard U parameter diverges

[Iurii Timrov via users]

Dear Dorde,


The electronic configuration of Lu is [Xe] 
4f14 5d1 6s2


You are using QE v6.8 with the old Hubbard input syntax. The Hubbard manifold 
is hard-coded in this version and it is 4f for Lu (hubbard_l = 3). So you are 
trying to compute U for the 4f shell which is fully occupied.


The HP code is based on linear-response theory (DFPT to 1st order) which can be 
used for open shells only. If you try to use it for closed shells (like you 
do), the U parameter will diverge in the self-consistent cycle. This is indeed 
what you observe. Please have a look at this paper: K. Yu and E.A. Carter, J. 
Chem. Phys. 140, 121105 (2014).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Dorde 
DANGIC 
Sent: Wednesday, October 11, 2023 9:57:58 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Self-consistent calculation of Hubbard U parameter diverges

Dear all,

I have tried to calculate the Hubbard U parameter self-consistently using hp.x 
code distributed with quantum-espresso software. In my calculations, the 
estimate of the U parameter constantly increases with each iteration. I started 
with a value of 0.0001 in the 0th iteration, relaxed the structure, and ran scf 
calculation followed by hp.x calculation. The first estimate of the U parameter 
is 25.6456 eV. I ran the second iteration with this value (relaxed the 
structure and ran scf.x/hp.x) and got the second estimate of 116.1282 eV. On 
the third iteration, U was 1073.3687 eV. I tried calculations with 
'ortho-atomic' and 'atomic' projections. I tried calculations with the 
different starting U. I always get the divergence of the U parameter. I am 
using v.6.8 version of quantum-espresso. I attached pw.in and hp.in. Am I doing 
something wrong? If not, what could be the reason for this behavior?

pw.in:

&control
prefix = 'LuH'
calculation = "scf"
tprnfor = .true.
tstress = .true.
outdir='./'
pseudo_dir='/scratch/djordjedangic/LuNH/'
&end
&system
ibrav = 0
nat   = 4
ntyp  = 2
ecutwfc   = 100.0
occupations   = 'smearing'
smearing  = 'gaussian'
degauss = 0.015
input_dft = 'pbe'
lda_plus_u= .true.
lda_plus_u_kind   = 0
U_projection_type = 'ortho-atomic'
Hubbard_U(1)  = 0.0001
&end
&electrons
conv_thr = 1e-14
&end

ATOMIC_SPECIES
Lu  174.9668   Lu.upf
H   1.00784H.upf

K_POINTS automatic
12 12 12 0 0 0

CELL_PARAMETERS (angstrom)
  -2.494212191  -0.0   2.494212191
   0.0   2.494212191   2.494212191
  -2.494212191   2.494212191  -0.0

ATOMIC_POSITIONS (crystal)
Lu   -0.000.00   -0.00
H 0.250.250.25
H 0.750.750.75
H 0.500.500.50

hp.in:

&inputhp
prefix = 'LuH'
outdir='./'
nq1=6
nq2=6
nq3=6
conv_thr_chi=1.0d-12
/

Kind regards,

Dorde

___
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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
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[QE-users] Self-consistent calculation of Hubbard U parameter diverges

[Dorde DANGIC]

Dear all,

I have tried to calculate the Hubbard U parameter self-consistently using hp.x 
code distributed with quantum-espresso software. In my calculations, the 
estimate of the U parameter constantly increases with each iteration. I started 
with a value of 0.0001 in the 0th iteration, relaxed the structure, and ran scf 
calculation followed by hp.x calculation. The first estimate of the U parameter 
is 25.6456 eV. I ran the second iteration with this value (relaxed the 
structure and ran scf.x/hp.x) and got the second estimate of 116.1282 eV. On 
the third iteration, U was 1073.3687 eV. I tried calculations with 
'ortho-atomic' and 'atomic' projections. I tried calculations with the 
different starting U. I always get the divergence of the U parameter. I am 
using v.6.8 version of quantum-espresso. I attached pw.in and hp.in. Am I doing 
something wrong? If not, what could be the reason for this behavior?

pw.in:

&control
prefix = 'LuH'
calculation = "scf"
tprnfor = .true.
tstress = .true.
outdir='./'
pseudo_dir='/scratch/djordjedangic/LuNH/'
&end
&system
ibrav = 0
nat   = 4
ntyp  = 2
ecutwfc   = 100.0
occupations   = 'smearing'
smearing  = 'gaussian'
degauss = 0.015
input_dft = 'pbe'
lda_plus_u= .true.
lda_plus_u_kind   = 0
U_projection_type = 'ortho-atomic'
Hubbard_U(1)  = 0.0001
&end
&electrons
conv_thr = 1e-14
&end

ATOMIC_SPECIES
Lu  174.9668   Lu.upf
H   1.00784H.upf

K_POINTS automatic
12 12 12 0 0 0

CELL_PARAMETERS (angstrom)
  -2.494212191  -0.0   2.494212191
   0.0   2.494212191   2.494212191
  -2.494212191   2.494212191  -0.0

ATOMIC_POSITIONS (crystal)
Lu   -0.000.00   -0.00
H 0.250.250.25
H 0.750.750.75
H 0.500.500.50

hp.in:

&inputhp
prefix = 'LuH'
outdir='./'
nq1=6
nq2=6
nq3=6
conv_thr_chi=1.0d-12
/

Kind regards,

Dorde

___
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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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