Re: [QE-users] asr in dynmat.x

2023-06-07 Thread Juliana Maria Abreu Da Silva Morbec 
Dear Lorenzo.

Thanks for your response.
I am attaching here the input files for scf and phonon calculations of bulk 
MoS2, as well as output files of dynmat.x using asr='simple' and asr='crystal'. 
I also noticed that asr='no' give similar results to asr='crystal'.

Regards,

Juliana
-
Dr Juliana Morbec
Lecturer in Physics
Keele University, UK

From: users  on behalf of Lorenzo 
Bastonero 
Sent: 06 June 2023 14:28
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] asr in dynmat.x

Dear Juliana,

In principle at Gamma the acoustic sum rules should only affect the 3 acoustic 
modes, setting them to 0, and leave the other modes close to their values ( ~< 
1/0.1 cm-1).

If you are experiencing huge change in the wavenumber, it may probably be a 
sign of under converged calculations. Hard to say though w/o inputs/outputs.

HTH,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

Il giorno 6 giu 2023, alle ore 15:14, Juliana Maria Abreu Da Silva Morbec 
mailto:j.mor...@keele.ac.uk>> ha scritto:

Hello.

I have a question regarding the 'asr' feature in dynmat.x. I am computing Raman 
spectra of MoS2 bulk and I noticed that asr='simple' and asr='crystal' give 
different frequencies but similar amplitude for Raman. And asr='crystal' seems 
to be in better agreement with experiments. How to decide which one to use?

Thank you,

Juliana Morbec
Lecturer in Physics
Keele University, UK
--
Please consider the environment before printing this email.This email and its 
contents may be legally privileged and /or confidential.If it has come to you 
in error you should not copy or show it to anyone; nor should you take any 
action based on it, other than to reply to the sender to notify them of the 
error immediately and to then delete the email from your inbox and deleted 
items. Keele University staff and students are required to abide by the 
University's IT Policies when sending and receiving email. Keele University 
email is hosted by a cloud provider and may be stored outside of the UK.
___
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


--
Please consider the environment before printing this email.This email and its 
contents may be legally privileged and /or confidential.If it has come to you 
in error you should not copy or show it to anyone; nor should you take any 
action based on it, other than to reply to the sender to notify them of the 
error immediately and to then delete the email from your inbox and deleted 
items. Keele University staff and students are required to abide by the 
University's IT Policies when sending and receiving email. Keele University 
email is hosted by a cloud provider and may be stored outside of the UK.


dm-crystal.out
Description: dm-crystal.out


dm-simple.out
Description: dm-simple.out


phonon.in
Description: phonon.in


MoS2-scf.in
Description: MoS2-scf.in
___
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] Error encountered during Hubbard_U optimization

2023-06-07 Thread TERSOO ATSUE 
Dear users,

while optimizing Hubbard_U, i encountered this error

Error in routine  read_namelists (1):  bad line in namelist : "/"
(error could be in the previous line) 
from hp code.
The scf calculation went on fine with no error. But the hp calculation
showed this error. I searched the archive for a similar error for hp code
but found none.
I will be grateful if someone can help me out of this.
My input files are

scf

  calculation = 'scf'
  restart_mode = 'from_scratch'
  outdir = './cabout/'
  prefix = 'CaB'
  pseudo_dir = '/home/tatsue/work_station/pseudo/'
  verbosity = 'high'
/

  ecutwfc =   50
  ecutrho = 600
  ibrav = 0
  nat = 20
  nosym = .false.
  ntyp = 4
  nspin = 2
  starting_magnetization(1) =   0.5
  starting_magnetization(2) =  -0.5
  degauss =   1.4699723600d-02
  occupations = 'smearing'
  smearing = 'mv'
/

  conv_thr =   4.00d-09
  mixing_beta =   4.00d-01
/

  ion_dynamics = 'bfgs'
/

  cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Au1196.966569 Au.pbe-n-rrkjus_psl.1.0.0.UPF
Au2196.966569 Au.pbe-n-rrkjus_psl.1.0.0.UPF
Br 79.904 Br.pbe-n-rrkjus_psl.1.0.0.UPF
Cs 132.9054519 Cs.pbe-spn-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
   7.942614625   0.0   0.0
   0.0   7.942614625   0.0
   0.0   0.0  11.783998251

ATOMIC_POSITIONS (crystal)
Au1   0.000.000.00
Au1   0.500.500.00
Au2   0.500.500.50
Au2   0.000.000.50
Cs0.500.000.250076
Cs0.000.500.250076
Cs0.000.500.749924
Cs0.500.000.749924
Br0.000.000.2922779589
Br0.77707645970.22292354030.00
Br0.500.500.2077220147
Br0.72292343740.72292343740.50
Br0.22292354030.77707645970.00
Br0.77707645970.7770764597   -0.00
Br0.500.500.7922779853
Br0.27707656260.72292343740.50
Br0.000.000.7077220411
Br0.22292354030.2229235403   -0.00
Br0.72292343740.27707656260.50
Br0.27707656260.27707656260.50
K_POINTS automatic
2 2 1 0 0 0
HUBBARD {ortho-atomic}
U Au1-5d 0.0001
U Au2-5d 0.0001
And hp.x

 prefix = 'CaB'
 outdir = './cabout/'
 nq1 = 2, nq2 = 2, nq3 = 1,
 conv_thr_chi = 1.0d-6
/

Thanks in anticipation.

Tersoo Atsue
Ph.D candidate, Department of Physics, University of Ibadan.
___
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