[QE-users] MPI python

[Anuja Chanana]

Dear QE,
Do we an active python module for QE? And can we use it with MPI python?
Looking forward to hearing from you.
Thanks and regards,
Anuja Chanana
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[QE-users] Magnetic Field

[Anuja Chanana]

Dear all,
Is there a good methodology to apply an external magnetic field on a slab
using Quantum Espresso?

Thanks and Regards
Anuja Chanana
JNCASR


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[QE-users] Relaxation of Fe2O3

[Anuja Chanana]

Dear users,
I am trying to relax the bulk structure of alpha-Fe2O3 in the rhombohedral
crystal structure. The ground state is +--+. However, the crystal lattice
doesn't relax and the total energy values keep fluctuating rather than
showing any convergence. The following is the input file


calculation = 'vc-relax',
restart_mode = 'from_scratch',
title = 'Fe2O3',
prefix = 'Fe2O3',
outdir = './tmp_Fe2O3_rhom_scf_1',
pseudo_dir = '.',
forc_conv_thr = 1.0D-5,
tprnfor = .true.,
tstress = .true.
verbosity = 'high'
wf_collect = .true.,
nstep = 1000,
/


  ibrav=5,
  celldm(1)=10.2528224724d0, celldm(4)=0.5694631780d0,
  nat=10,
  ntyp=5,
  ecutwfc = 80,
  ecutrho = 640,
  occupations='smearing'
  smearing='fd'
  degauss= 0.005,
  nspin=2,
  starting_magnetization(1)= 0.0,
  starting_magnetization(2) =  1.0,
 starting_magnetization(3) =  -1.0,
 starting_magnetization(4) =  -1.0,
 starting_magnetization(5) =   1.0,
  lda_plus_u = .true.
  Hubbard_U(2) = 3.8
  Hubbard_U(3) = 3.8
  Hubbard_U(4) = 3.8
  Hubbard_U(5) = 3.8
/


mixing_beta = 0.2,
conv_thr = 1.0D-6,
electron_maxstep=1000,
/
 
 /

 
/

ATOMIC_SPECIES
  O 15.999400d0 O.pw91-n-rrkjus_psl.1.0.0.UPF
  Fe1 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF
  Fe2 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF
  Fe3 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF
  Fe4 55.845000d0 Fe.pw91-spn-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
   O   0.9444650930d0   0.5556659533d0   0.2500659533d0
   O   0.2500650930d0   0.9444659533d0   0.5556659533d0
   O   0.0557952789d0   0.4445978598d0   0.7501978598d0
   O   0.4445952789d0   0.7501978598d0   0.0557978598d0
   O   0.5556650930d0   0.2500659533d0   0.9444659533d0
   O   0.7501952789d0   0.0557978598d0   0.4445978598d0
  Fe1   0.1446976654d0   0.1446981632d0   0.1446981632d0
  Fe2   0.6448278513d0   0.6448300697d0   0.6448300697d0
  Fe3   0.3554325205d0   0.3554337433d0   0.3554337433d0
  Fe4   0.8555627065d0   0.8555656499d0   0.8555656499d0

K_POINTS {automatic}
  8 8 8 0 0 0


Has anyone ever tried relaxing the structure before and faced a similar
situation?
What is the best possible solution if the system doesn't show a smooth
convergence.
Looking forward to a reply.

Thanks and Regards
Anuja Chanana



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Re: [QE-users] users Digest, Vol 144, Issue 3

[Anuja Chanana]

Dear Pietro,
Thanks for the reply.
Is there any special requirement of pseudopotential for running epsilon.x?
For e.g. can we use PAW or USPP pseudopotentials for epsilon.x calculations?

Thanks and Regards
Anuja




On Wed, Jul 3, 2019 at 3:30 PM 
wrote:

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>
> Re: Calculation of epsilon.x (Pietro Delugas)
>
> --
>
> Message: 1
> Date: Tue, 2 Jul 2019 15:05:01 +0200
> From: Pietro Delugas 
> To: users@lists.quantum-espresso.org
> Subject: Re: [QE-users] Calculation of epsilon.x
> Message-ID: <634b7dac-be64-90b9-b3a1-d2ca92dca...@sissa.it>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Dear Anuja
>
> the calculation with a very dense k-point mesh is most likely looping
> through the k points and taking a lot of time before printing out anything.
>
> It is not necessary though to run the scf calculation with the very fine
> mesh; it is sufficient to run the scf calculation with a feaisble k
> point mesh for which you are confident to be at convergens, once done
> the scf calculation with the feasible converged mesh? you may run? nscf
> calculation with the finer mesh that you? need for the epsilon.x
> calculation.
>
> To speed up the calculation you may try to use the k-point parallelism:
> in suppose that you are using 20 MPI processes and that 4 of them are
> sufficient to run the iterative diagonalization for one k point, you can
> divide your 20 MPI processes in 5 pools each diagonalizing and assigned
> subset of the total k points. To do this you just have to run your pw.x
> command as:
>
> mpirun -np 20 pw.x -nk 5 -i input_nscf > out_nscf
>
> I hope this helps.
>
> kind regards - Pietro
>
> On 01/07/19 17:44, Anuja Chanana wrote::
> > Dear all,
> > I am trying to run epsilon.x by reading the following tutorial
> >
> https://www.paradim.org/sites/default/files/2019-05/Band_Structure_and_UV-VIS_Spectra.pdf
> >
> >
> > The manual says that for the calculation of epsilon, a finer-k mesh is
> > required like 30x30x30.
> > I have a triclinic system where
> > a = 6.3 A? b = 6.5 A? c = 5.9 A
> > alpha 121.358? beta 88.3349? gamma 106.391
> >
> > If I increase the k-mesh to 30x30x30, the initial scf simulation
> > doesn't run at all.
> > Nothing gets written. Why does that happen?
> > Has anyone experienced it before?
> >
> > Thanks
> > Anuja
> >
> >
> > Mailtrack
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[QE-users] Projected Bands

[Anuja Chanana]

Dear all,
Do we have the feature of projected bands in Quantum Espresso?

Thanks and Regards,
Anuja Chanana


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[QE-users] Calculation of epsilon.x

[Anuja Chanana]

Dear all,
I am trying to run epsilon.x by reading the following tutorial
https://www.paradim.org/sites/default/files/2019-05/Band_Structure_and_UV-VIS_Spectra.pdf


The manual says that for the calculation of epsilon, a finer-k mesh is
required like 30x30x30.
I have a triclinic system where
a = 6.3 A  b = 6.5 A  c = 5.9 A
alpha 121.358  beta 88.3349  gamma 106.391

If I increase the k-mesh to 30x30x30, the initial scf simulation doesn't
run at all.
Nothing gets written. Why does that happen?
Has anyone experienced it before?

Thanks
Anuja


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[QE-users] Convergence in Hexagonal Systems

[Anuja Chanana]

Hello all,
I am trying to converge a hexagonal and cubic system of BN. The cubic
system shows a convergence while the hexagonal system doesn't, though the
parameters are the same. I guess there might be some issue in the Nitrogen
pseudopotential. Can you please look into the issue?
PFA the input files for both the systems.



Thanks and Regards
Dr. Anuja Chanana



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BN.in
Description: Binary data


BN_cubic.in
Description: Binary data
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Re: [Pw_forum] Pw_forum Digest, Vol 125, Issue 14

[Anuja Chanana]

Hi,
The message was posted after trying.




Thanks and Regards
Dr. Anuja Chanana
Research Associate
Materials Theory Lab - Prof. Umesh Waghmare
Theoretical Sciences Unit,
Jawaharlal Nehru Centre for Advanced Scientific Research,
Jakkur Bangalore-560064
an...@jncasr.ac.in
https://www.researchgate.net/profile/Anuja_Chanana


>
> > Message: 6
> > Date: Tue, 19 Dec 2017 13:57:09 +0530
> > From: Anuja Chanana <anujachanan...@gmail.com>
> > Subject: [Pw_forum] Merging output files
> > To: pw_forum@pwscf.org
> > Message-ID:
> >  > a...@mail.gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > Dear QE,
> > Is there a way to merge various output files in espresso and observe the
> > results of the merged output file in Xcrysden?
> >
> > Looking forward to a reply.
> >
> > Thanks and Regards
> > Dr. Anuja Chanana
> > Research Associate
> > Jawaharlal Nehru Centre for Advanced Scientific Research,
> > Jakkur Bangalore-560064
> >
> >
> >
> >
> >
> > <https://mailtrack.io/> Sent with Mailtrack
> > <https://chrome.google.com/webstore/detail/mailtrack-for-gmail-inbox/
> > ndnaehgpjlnokgebbaldlmgkapkpjkkb?utm_source=gmail_
> > medium=signature_campaign=signaturevirality>
> > -- next part --
> > An HTML attachment was scrubbed...
> > URL: http://pwscf.org/pipermail/pw_forum/attachments/20171219/
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> >
> > --
> >
>
>
> >
> > Message: 8
> > Date: Tue, 19 Dec 2017 11:17:32 +0100
> > From: Lorenzo Paulatto <paul...@gmail.com>
> > Subject: Re: [Pw_forum] Merging output files
> > To: PWSCF Forum <pw_forum@pwscf.org>
> > Message-ID:
> > <CAG+GtJd30sQTCsfNGq-ZvWmy0_+uUhjb3OikHa9FKmfqq+mJGw@mail.
> > gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > cat file1 file2 > file_merged
> >
> > Kind regards
> >
> > --
> > Lorenzo Paulatto
> > Written on a virtual keyboard with real fingers
> >
> > On Dec 19, 2017 10:14, "Anuja Chanana" <anujachanan...@gmail.com> wrote:
> >
> > > Dear QE,
> > > Is there a way to merge various output files in espresso and observe
> the
> > > results of the merged output file in Xcrysden?
> > >
> > > Looking forward to a reply.
> > >
> > > Thanks and Regards
> > > Dr. Anuja Chanana
> > > Research Associate
> > > Jawaharlal Nehru Centre for Advanced Scientific Research,
> > > Jakkur Bangalore-560064
> > >
> > >
> > >
> > >
> > >
> > > <https://mailtrack.io/> Sent with Mailtrack
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> > >
> > > ___
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> > End of Pw_forum Digest, Vol 125, Issue 13
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> Message: 8
> Date: Wed, 20 Dec 2017 13:28:06 +0530
> From: Anuja Chanana <anujachanan...@gmail.com>
> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 125, Issue 13
> To: pw_forum@pwscf.org
> Message-ID:
> <CAAWKNTj1OdRNAVDYMxuWzh6QDdcnX+PcvG8eJ=7jtbN7SsQQ+A@mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thanks.
> Is it possible to read merged two output files in Xcrysden?
> Looking forward to a reply.
>
>
>
>
>
>
>
> >8. Re: Merging output files (Lorenzo Paulatto)
> >
> >
> > Message: 6
> > Date: Tue, 19 Dec 2017 13:57:09 +0530
> > From: Anuja Chanana <anujachanan...@gm

Re: [Pw_forum] Pw_forum Digest, Vol 125, Issue 13

[Anuja Chanana]

Thanks.
Is it possible to read merged two output files in Xcrysden?
Looking forward to a reply.




Thanks and Regards
Dr. Anuja Chanana
Research Associate
Materials Theory Lab - Prof. Umesh Waghmare
Theoretical Sciences Unit,
Jawaharlal Nehru Centre for Advanced Scientific Research,
Jakkur Bangalore-560064
an...@jncasr.ac.in
https://www.researchgate.net/profile/Anuja_Chanana



>8. Re: Merging output files (Lorenzo Paulatto)
>
>
> Message: 6
> Date: Tue, 19 Dec 2017 13:57:09 +0530
> From: Anuja Chanana <anujachanan...@gmail.com>
> Subject: [Pw_forum] Merging output files
> To: pw_forum@pwscf.org
> Message-ID:
>  a...@mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE,
> Is there a way to merge various output files in espresso and observe the
> results of the merged output file in Xcrysden?
>
> Looking forward to a reply.
>
> Thanks and Regards
> Dr. Anuja Chanana
> Research Associate
> Jawaharlal Nehru Centre for Advanced Scientific Research,
> Jakkur Bangalore-560064
>
>
>
>
>
>
>
>
> Message: 8
> Date: Tue, 19 Dec 2017 11:17:32 +0100
> From: Lorenzo Paulatto <paul...@gmail.com>
> Subject: Re: [Pw_forum] Merging output files
> To: PWSCF Forum <pw_forum@pwscf.org>
> Message-ID:
> <CAG+GtJd30sQTCsfNGq-ZvWmy0_+uUhjb3OikHa9FKmfqq+mJGw@mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> cat file1 file2 > file_merged
>
> Kind regards
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On Dec 19, 2017 10:14, "Anuja Chanana" <anujachanan...@gmail.com> wrote:
>
> > Dear QE,
> > Is there a way to merge various output files in espresso and observe the
> > results of the merged output file in Xcrysden?
> >
> > Looking forward to a reply.
> >
> > Thanks and Regards
> > Dr. Anuja Chanana
> > Research Associate
> > Jawaharlal Nehru Centre for Advanced Scientific Research,
> > Jakkur Bangalore-560064
> >
> >
> >
> >
> >
> > <https://mailtrack.io/> Sent with Mailtrack
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> ndnaehgpjlnokgebbaldlmgkapkpjkkb?utm_source=gmail_
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> *
>

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Re: [Pw_forum] Pw_forum Digest, Vol 125, Issue 13

[Anuja Chanana]

Thanks for the reply.
Is it possible to read merged two output files in Xcrysden?
Looking forward to a reply.



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Thanks and Regards
Dr. Anuja Chanana
Research Associate
Materials Theory Lab - Prof. Umesh Waghmare
Theoretical Sciences Unit,
Jawaharlal Nehru Centre for Advanced Scientific Research,
Jakkur Bangalore-560064
an...@jncasr.ac.in
https://www.researchgate.net/profile/Anuja_Chanana


On Tue, Dec 19, 2017 at 4:30 PM, <pw_forum-requ...@pwscf.org> wrote:

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>
> Today's Topics:
>
>1. q2r not reading matdyn (A. Jain)
>2. Re: Unexpected error in NEB calculation (Paolo Giannozzi)
>3. Mailing list down (Paolo Giannozzi)
>4. Force is fluctuating for water system (Narendranath Ghosh)
>5. Optical properties: Real and imaginary part of dielectric
>   function, Reflectivity, Energy loss function, Refractive index,
>   dielectric constant, absorption spectrum (Sudha Priyanka)
>6. Merging output files (Anuja Chanana)
>7. error- dE0s is positive which should never happen (B S Bhushan)
>8. Re: Merging output files (Lorenzo Paulatto)
>
>
> --
>
> Message: 1
> Date: Thu, 14 Dec 2017 12:13:49 +
> From: "A. Jain" <aj...@cam.ac.uk>
> Subject: [Pw_forum] q2r not reading matdyn
> To: pw_forum@pwscf.org
> Message-ID: <7b7915f92c575a6f22355ecfd4445...@cam.ac.uk>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
> Hi all,
>
> I've successfully ran a phonon calculation on a 118 atom
> ruthenium-crystal system with P-1 symmetry over a 2x2x2 q-mesh. This
> results in 8 q-points. Due to the size of the system I followed the
> GRID_example layout, where each q-point was calculated independently
> using start_q and last_q. My ultimate aim is to obtain dispersion info
> and so I then tried to obtain IFCs using q2r.x. However it would read
> matdyn0 and matdyn1 without any issues but then stopped at matdyn2
> saying: BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES. The last
> few lines of the output are given below:
>
>na=  116
> 0.01348   0.03651  -0.04974
> 0.01943   0.02164  -0.18305
>-0.11583  -0.07468  -0.01909
>na=  117
>-0.08861  -0.09534   0.08548
> 0.00377   0.05060  -0.05621
> 0.04123   0.9   0.12778
>na=  118
>-0.08861  -0.09534   0.08548
> 0.00377   0.05060  -0.05621
> 0.04123   0.9   0.12778
>nqs=1
>   q=   0.  0.  0.
>reading force constants from file matdyn2
>
> 
> ===
> =   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
> =   PID 26334 RUNNING AT cc061.cooley
> =   EXIT CODE: 59
> =   CLEANING UP REMAINING PROCESSES
> =   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
> 
> ===
>
>
> Here is my input file for q2r.x:
>
>   
> fildyn='matdyn',
> zasr='no',
> flfrc='dark_222.fc'
>   /
>
>
> I have attempted the GRID_example using my 5.3.0 version of QE and it
> ran successfully without any issues. I'm still not vastly experienced
> with QE so I'm hoping this is an issue that others may have faced
> before. I initially thought my matdyn2 file may be corrupted and had a
> look but did not really see anything out of the ordinary. Please let me
> know if you all feel there are any changes I can make or if there is
> anymore information you may require.
>
> Apoorv Jain
> Department of Chemical Engineering and Biotechnology
> University of Cambridge
>
>
> --
>
> Message: 2
> Date: Thu, 14 Dec 2017 14:06:10 +0100
> From: Paolo Giannozzi <p.gianno...@gmail.com>
> Subject: Re: [Pw_forum] Unexpected error in NEB calculation
> To: PWSCF Forum <pw_forum@pwscf.org>
> Message-ID:
> 

[Pw_forum] Merging output files

[Anuja Chanana]

Dear QE,
Is there a way to merge various output files in espresso and observe the
results of the merged output file in Xcrysden?

Looking forward to a reply.

Thanks and Regards
Dr. Anuja Chanana
Research Associate
Jawaharlal Nehru Centre for Advanced Scientific Research,
Jakkur Bangalore-560064





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[Pw_forum] Error while installing

[Anuja Chanana]

Dear QE users,
I get the following error while installing QE 6
Warning: Missing actual argument for argument ‘l_freq’ at (1)

and

Warning: Type mismatch in argument ‘state1’ at (1); passed COMPLEX(8) to
REAL(4)

What does this imply and how can it be rectified?

Looking forward to a reply.
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[Pw_forum] Plot

[Anuja Chanana]

Dear all,
I am trying to plot the figure 3 in the manuscript PRL 112, 157601 (2014)
It involves the coefficients outlined in equation 1. How are the
coefficients calculated using QE?
Looking forward to a reply.
Thanks and Regards
Anuja Chanana
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