Re: [QE-users] Prefix.save

[Pietro Delugas]

Hi 
Those are temporary files that are created during the run and deleted when the 
execution terminates after reaching the  convergence. If you find those files 
and you don’t find the wavefunction files inside the save directory it means 
that your calculation didn’t terminate correctly. You should check the output. 
When the job terminates regularly there is written “JOB DONE” at the end of the 
file. You need also to check for the sentence “Covergence has been reached” or 
“Convergence has NOT been reached” some lines above. 

Best  regards – Pietro 

Sent from Mail for Windows 10

From: sally issa
Sent: Monday, March 8, 2021 10:52 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Prefix.save

Dear users,
I try to calculate the density of state (DOS) but sometimes I find that the wfc 
files are not located inside prefix.save folder.
But I find that wfc files are generated outside with prefix.mix
That is correctly detected by QE or no?
thank you in advance
Sally ISSA

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Re: [QE-users] Discrepancy between QE and VASP when including Efield in slab system

[Kazume NISHIDATE]

It seems me that the 2d-sheet is placed in the yz-plane.

---  your system:
ATOMIC_POSITIONS {alat}
  Mo   0.0   0.0   0.0  
  S0.5   0.288675135  -0.492491069
  S0.5   0.288675135   0.492515463
  Mo   0.5   0.288675135   1.969804069
  S   -0.0  -0.0   1.477442788
  S   -0.0  -0.0   2.462449934
 
K_POINTS {automatic}
  13 13 1 0 0 0
-

So the K_POINTS should be '1 13 13 0 0 0'.
 
Also you should check the direction of the e-field.  Your
setting is 'edir=3' (z-direction), therefore the field is 
applied perpendicular to the sheet.



best regards
kazume NISHIDATE
敬具　西館数芽

nisid...@iwate-u.ac.jp
kazume.nishid...@gmail.com










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[QE-users] Prefix.save

[sally issa]

Dear users,
I try to calculate the density of state (DOS) but sometimes I find that the wfc 
files are not located inside prefix.save folder.
But I find that wfc files are generated outside with prefix.mix
That is correctly detected by QE or no?
thank you in advance
Sally ISSA

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Re: [QE-users] Discrepancy between QE and VASP when including Efield in slab system

[Michal Krompiec]

Dear Carlos,
First of all, version 5.4 is ancient. Have you tried with the latest QE?
Assuming both calculations are performed correctly, the difference may stem
from different pseudopotentials. Are you using some old norm-conserving
pseudos? Are you sure your cutoff is large enough? Have you tried SSSP
pseudos?
Anyway, are you expecting reasonable results for this system from PBE?
Best regards,
Michal Krompiec, Merck Electronics

On Mon, Mar 8, 2021 at 6:40 PM Carlos Polanco Garcia 
wrote:

> Dear all
>
>
>
> *Problem in brief:* My calculations of the change in the bandgap with
> electric filed in bilayer MoS2 using Quantum Espresso (QE) version 5.4.0 do
> not agree with similar calculations in the literature that used VASP.
>
>
>
> *Questions:*
>
>1. Have anyone found discrepancies of the change of dispersion with
>electric filed from QE and VASP in slab systems including Electric fields
>with the sawtooth potential?
>2. Is there any problem with my input?
>
>
>
> *Details of the simulation:* An input for bilayer MoS2 with an Electric
> field of 2V/nm is below. I set the discontinuity of the sawtooth potential
> to be in vacuum and I set the magnitude of the electric filed using the
> conversion factor 1 a.u. = 51.4220632*10^10 V/m.
>
>
>
> &control
>
>   calculation='scf',
>
>   outdir = '/home/tmp/MoS2.2L.E2.01/'
>
>   prefix='MoS2.2L',
>
>  pseudo_dir = '/home/pseudo/',
>
>   restart_mode='from_scratch',
>
>   tprnfor=.true.
>
>   tefield=.true.
>
> /
>
> &system
>
>   ibrav=4,
>
>   celldm(1)=6.02820958
>
>   celldm(3)=   6.629172038
>
>   nat=6,
>
>   ntyp= 2,
>
>   ecutwfc=  80.0,
>
>   nbnd=24
>
>   vdw_corr='DFT-D'
>
>   edir=3
>
>   eamp =   0.00388938
>
>   emaxpos=0.60
>
>   eopreg=0.10
>
> /
>
> &electrons
>
>   conv_thr= 1.0d-9,
>
>   mixing_beta= 0.6,
>
> /
>
>
>
> ATOMIC_SPECIES
>
>   Mo  95.94Mo.pbe-mt_fhi.UPF
>
>   S   32.065   S.pbe-mt_fhi.UPF
>
>
>
> ATOMIC_POSITIONS {alat}
>
>   Mo   0.0   0.0   0.0
>
>   S0.5   0.288675135  -0.492491069
>
>   S0.5   0.288675135   0.492515463
>
>   Mo   0.5   0.288675135   1.969804069
>
>   S   -0.0  -0.0   1.477442788
>
>   S   -0.0  -0.0   2.462449934
>
>
>
> K_POINTS {automatic}
>
>   13 13 1 0 0 0
>
>
>
> *Details of the problem:* Overall the dispersion for Efield=0 agrees
> decently with other calculations in the literature including those using
> VASP. However when I increase the electric field, my calculations predict a
> change in the Bandgap with electric field about four times weaker than that
> predicted from VASP calculations. For instance, from E0=0V/nm to E2=2V/nm,
> my bandgap (Gamma to K) decreases by 0.19 eV. On the other hand, similar
> VASP calculations predict that the bandgap decreases by 0.89 eV (Figure 2,
> red dispersions from [1]), and by 0.73 eV (Figure 5a from [2]). My
> calculations agree better with calculations that do not relay on VASP. An
> independent calculation with QE predicts a similar slope in the change of
> Bandgap with Efield for Efileds larger than 1V/nm (red dots Fig 3a [3]). A
> calculation with Siesta predicts a decrease in bandgap of 1.04 eV when
> increasing Efiled from 0V/nm to 5V/nm (Fig 4 b,d orange lines [4]), while
> my calculations predict a change in bandgap of 0.78 eV (20% difference).
> The agreement of the dispersions at Efield=0V/nm points that the problem is
> in how the Efiled is being included. My input for QE may be missing
> something, or there may be a factor difference in how Efield is included
> between VASP and QE.
>
>
>
> *References:*
>
> [1] Ramasubramaniam A. et al, “Tunable band gaps in bilayer
> transition-metal dichalcogenides”, PHYSICAL REVIEW B 84, 205325 (2011)
>
> [2] Chu T. et al, “Electrically Tunable Bandgaps in Bilayer MoS2”, Nano
> Lett. 2015, 15, 8000−8007
>
> [3] Nguyen C. et al, “Band Gap Modulation of Bilayer MoS2 Under Strain
> Engineering and Electric Field: A Density Functional Theory”, Journal of
> ELECTRONIC MATERIALS, Vol. 45, No. 8, 2016
>
> [4] Santos E., et al, “Electrically Driven Tuning of the Dielectric
> Constant in MoS2 Layers”, ACS NANO, VOL. 7,  NO. 12,  10741–10746 ’ 2013
>
>
>
> Carlos Polanco
>
> Scientist at Sivananthan Laboratories
>
>
>
> --
> Carlos Andrés Polanco García
> ___
> 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
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[QE-users] Discrepancy between QE and VASP when including Efield in slab system

[Carlos Polanco Garcia]

Dear all



*Problem in brief:* My calculations of the change in the bandgap with
electric filed in bilayer MoS2 using Quantum Espresso (QE) version 5.4.0 do
not agree with similar calculations in the literature that used VASP.



*Questions:*

   1. Have anyone found discrepancies of the change of dispersion with
   electric filed from QE and VASP in slab systems including Electric fields
   with the sawtooth potential?
   2. Is there any problem with my input?



*Details of the simulation:* An input for bilayer MoS2 with an Electric
field of 2V/nm is below. I set the discontinuity of the sawtooth potential
to be in vacuum and I set the magnitude of the electric filed using the
conversion factor 1 a.u. = 51.4220632*10^10 V/m.



&control

  calculation='scf',

  outdir = '/home/tmp/MoS2.2L.E2.01/'

  prefix='MoS2.2L',

 pseudo_dir = '/home/pseudo/',

  restart_mode='from_scratch',

  tprnfor=.true.

  tefield=.true.

/

&system

  ibrav=4,

  celldm(1)=6.02820958

  celldm(3)=   6.629172038

  nat=6,

  ntyp= 2,

  ecutwfc=  80.0,

  nbnd=24

  vdw_corr='DFT-D'

  edir=3

  eamp =   0.00388938

  emaxpos=0.60

  eopreg=0.10

/

&electrons

  conv_thr= 1.0d-9,

  mixing_beta= 0.6,

/



ATOMIC_SPECIES

  Mo  95.94Mo.pbe-mt_fhi.UPF

  S   32.065   S.pbe-mt_fhi.UPF



ATOMIC_POSITIONS {alat}

  Mo   0.0   0.0   0.0

  S0.5   0.288675135  -0.492491069

  S0.5   0.288675135   0.492515463

  Mo   0.5   0.288675135   1.969804069

  S   -0.0  -0.0   1.477442788

  S   -0.0  -0.0   2.462449934



K_POINTS {automatic}

  13 13 1 0 0 0



*Details of the problem:* Overall the dispersion for Efield=0 agrees
decently with other calculations in the literature including those using
VASP. However when I increase the electric field, my calculations predict a
change in the Bandgap with electric field about four times weaker than that
predicted from VASP calculations. For instance, from E0=0V/nm to E2=2V/nm,
my bandgap (Gamma to K) decreases by 0.19 eV. On the other hand, similar
VASP calculations predict that the bandgap decreases by 0.89 eV (Figure 2,
red dispersions from [1]), and by 0.73 eV (Figure 5a from [2]). My
calculations agree better with calculations that do not relay on VASP. An
independent calculation with QE predicts a similar slope in the change of
Bandgap with Efield for Efileds larger than 1V/nm (red dots Fig 3a [3]). A
calculation with Siesta predicts a decrease in bandgap of 1.04 eV when
increasing Efiled from 0V/nm to 5V/nm (Fig 4 b,d orange lines [4]), while
my calculations predict a change in bandgap of 0.78 eV (20% difference).
The agreement of the dispersions at Efield=0V/nm points that the problem is
in how the Efiled is being included. My input for QE may be missing
something, or there may be a factor difference in how Efield is included
between VASP and QE.



*References:*

[1] Ramasubramaniam A. et al, “Tunable band gaps in bilayer
transition-metal dichalcogenides”, PHYSICAL REVIEW B 84, 205325 (2011)

[2] Chu T. et al, “Electrically Tunable Bandgaps in Bilayer MoS2”, Nano
Lett. 2015, 15, 8000−8007

[3] Nguyen C. et al, “Band Gap Modulation of Bilayer MoS2 Under Strain
Engineering and Electric Field: A Density Functional Theory”, Journal of
ELECTRONIC MATERIALS, Vol. 45, No. 8, 2016

[4] Santos E., et al, “Electrically Driven Tuning of the Dielectric
Constant in MoS2 Layers”, ACS NANO, VOL. 7,  NO. 12,  10741–10746 ’ 2013



Carlos Polanco

Scientist at Sivananthan Laboratories


-- 
Carlos Andrés Polanco García
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[QE-users] Virtual school on "Electronic excitations in solids and nanostructures using the Yambo code"

[Andrea Ferretti]

Dear All,

FYI, please find below the description of the next virtual school on
the yambo code (deadline for applications 25/3/2021).

best
Andrea

--
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it



==

The Yambo Team is pleased to announce the:

VIRTUAL SCHOOL ON "ELECTRONIC EXCITATIONS IN SOLIDS AND NANOSTRUCTURES USING 
THE YAMBO CODE"


The MaX/CECAM virtual school will last four days and will be held on April 8, 9 
(week 1) and April 15, 16 (week 2) 2021
using the online platform Zoom.  The school aims to introduce participants to 
post-DFT simulations,
in particular to many-body perturbation theory (MBPT) approaches and will 
provide both theoretical overviews
and practical training on the calculation of electronic and optical properties 
of solids and nanostructures.


Participants will attend theoretical lessons on Many-Body Perturbation Theory - 
organised in short modules -
that will introduce them to the concepts based on the linear response, GW and 
Bethe-Salpeter calculations.
A strong focus will be given on the connection with experimental observables 
(from photoemission to absorption and photoluminescence).  


Dedicated online hands-on sessions will be held for each topic, to gain 
experience and directly learn the use of the Yambo code.
Students will further learn how to run post-processing tools for the analysis 
of the results.


Two online poster sessions will take place and applicants are encouraged to 
prepare a poster about their research.

Details on the poster presentation will be provided upon registration. 

Participants are required to have a background in DFT methods, including 
experience in running first-principles simulations. 

The number of participants for the hands-on sessions will be limited.  

 
For a preliminary program please visit  this link
http://www.yambo-code.org/2021/02/25/virtual-school-on-electronic-excitations-in-solids-and-nanostructures-using-the-yambo-code/

For more details and applications please follow this link 
https://www.cecam.org/workshop-details/1081
 
Deadline: 25/3/2021 

The organisers:

Daniele Varsano (CNR-NANO), Margherita Marsili (University of Padova), Maurizia 
Palummo (University of Rome Tor Vergata),
Conor David Hogan (CNR-ISM), Davide Sangalli (CNR-ISM), Myrta Grüning (Queen's 
University Belfast),
Andrea Marini (CNR-ISM), Fulvio Paleari (CNR-ISM), Andrea Ferretti (CNR-NANO), 
Pedro Melo (University of Liege),

Claudio Attaccalite (CNRS, Aix-Marseille Université)___
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Re: [QE-users] QE 6.7 with gipaw 6.6

[Paolo Giannozzi]

On Mon, Mar 8, 2021 at 1:05 PM Davide Ceresoli 
wrote:

>  I didn't understand if 6.7MaX is an "official" release
>

it is

or there will be 6.7-without-MaX release
>

there won't be any

Paolo

>
> Best wishes,
>  Davide
>
>
> On 3/7/21 12:20 PM, Christoph Wolf wrote:
> > Dear all,
> >
> > As far as I can see GIPAW 6.7, which make attempts to download from
> > https://github.com/dceresoli/qe-gipaw/archive/6.7MaX.tar.gz
> >  does not
> exist
> > (yet) - is it OK to compile QE 6.7 with GIPAW for QE 6.6 considering
> some of the
> > changes with IO?
> >
> > Best,
> > Chris
> >
> > --
> > IBS Center for Quantum Nanoscience
> > Seoul, South Korea
>
> --
> +-+
> Special Issue:
> "First Principles Electronic Structure and Molecular Dynamics"
>
> www.mdpi.com/journal/materials/special_issues/First_princ_electron_struct_Mol_Dyn
> +--+
>
> +--+
>Davide Ceresoli
>CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
>c/o University of Milan, via Golgi 19, 20133 Milan, Italy
>Email: davide.ceres...@cnr.it
>Phone: +39-02-50314276, +39-347-1001570 (mobile)
>Skype: dceresoli
>Website: http://sites.google.com/site/dceresoli/
> +--+
> ___
> 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
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] QE 6.7 with gipaw 6.6

[Davide Ceresoli]

Dear Chris,
I didn't understand if 6.7MaX is an "official" release
of there will be 6.7-without-MaX release. I'm going to skip
this one for the moment, especially if there are changes to
IO, sorry.

Best wishes,
Davide


On 3/7/21 12:20 PM, Christoph Wolf wrote:

Dear all,

As far as I can see GIPAW 6.7, which make attempts to download from 
https://github.com/dceresoli/qe-gipaw/archive/6.7MaX.tar.gz 
 does not exist 
(yet) - is it OK to compile QE 6.7 with GIPAW for QE 6.6 considering some of the 
changes with IO?


Best,
Chris

--
IBS Center for Quantum Nanoscience
Seoul, South Korea


--
+-+
Special Issue:
"First Principles Electronic Structure and Molecular Dynamics"
www.mdpi.com/journal/materials/special_issues/First_princ_electron_struct_Mol_Dyn
+--+

+--+
  Davide Ceresoli
  CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
  c/o University of Milan, via Golgi 19, 20133 Milan, Italy
  Email: davide.ceres...@cnr.it
  Phone: +39-02-50314276, +39-347-1001570 (mobile)
  Skype: dceresoli
  Website: http://sites.google.com/site/dceresoli/
+--+
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