[QE-users] Effective mass

[Mayuri Bora]

Dear All,

Can anyone suggest how can i calculate effective mass by using quantum
espresso?

regards
Mayuri


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] Effective mass

[Mayuri Bora]

Dear All,

Can anyone suggest how can i calculate effective mass by using quantum
espresso?

regards
Mayuri


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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Re: [QE-users] Error in PWCOND calculation

[Mayuri Bora]

I am waiting for the reply.


> Dear QE users,
>
> I am trying to calculate the PWCOND calculation in semiconductor trilayer
> systems QE-5.2.0 with 36 no. of atoms in the unit cell for 9 9 1 k points.
> After few minutes of calculation it gives an error as follows
>
>
>  
> %%
>  Error in routine four (1):
>  ls not programmed
>  
> %%
>
>  stopping ...
>
> I will be thankful for the help.
>
> regards
> Mayuri
>
>
>
> Mayuri Bora
> INSPIRE Fellow
> Advanced Functional Material Laboratory
> Tezpur University
> Napaam
> http://www.tezu.ernet.in/afml/
>
>
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> integrity of this e-mail message.
>


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] Error in PWCOND calculation

[Mayuri Bora]

Dear QE users,

I am trying to calculate the PWCOND calculation in semiconductor trilayer
systems QE-5.2.0 with 36 no. of atoms in the unit cell for 9 9 1 k points.
After few minutes of calculation it gives an error as follows


 %%
 Error in routine four (1):
 ls not programmed
 %%

 stopping ...

I will be thankful for the help.

regards
Mayuri



Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] Error in electron phonon calculation

[Mayuri Bora]

Dear QE users,

I am trying to calculate the electron-phonon coupling parameter for
semimetal-ferromagnet semiconductor system in QE-6.7 with 22 no.of atoms
in the unit cell for 4 4 1 q points. Initially the calculation runs upto 2
q-point but when it stops then i have given the recover = .true. so that
it restart from the previously stopped q point. In this regard, i have
found an error of

Saving dvscf to file. Distribute only q points, not irreducible
represetations.
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found
ers@lists.quantum-espresso.orgarning: file closed at level 1 with tag Root
open
 end of file reached, closing tag not found
warning: file closed at level 1 with tag Root open
 end of file reached, closing tag not found

Error in routine lint (6):
 cannot locate  k point  xk

May I know what is the reason behind this error.

regards
Mayuri


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] error in pwcond calculation

[Mayuri Bora]

Dear QE Users

I am trying to calculate the conductance using the PWCOND tool of quantum
espresso software. The calculation is done in the presence of SOC in
semimetal-ferromagnet heterostructure system.

Using pwcond i have found the following error:

 %%
 Error in routine init cond (1):
 for numerical reasons the 1st Layer of a cell should be aligned with
Z=0 plane
 %%

Looking forward for your response.

regards
Mayuri

Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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Re: [QE-users] Projected Band structure

[Mayuri Bora]

I am waiting for the reply.

Thanks in advance.


> Dear QE Users
>
> Currently i am working on a heterostructure consisting of semimetal and
> ferromagnetic insulator. I am stuck in projecting the band structure
> exactly on which portion i have to project the band structure i am bit
> stuck in it. However, i have given nband=150 for k-points 6 6 1.
>
> I will be thankful for the help.
>
> regards
> Mayuri
>
> Mayuri Bora
> INSPIRE Fellow
> Advanced Functional Material Laboratory
> Tezpur University
> Napaam
> http://www.tezu.ernet.in/afml/
>
>
> * * * D I S C L A I M E R * * *
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> disseminate, distribute or copy this e-mail. Please notify the sender
> immediately by e-mail if you have received this e-mail in error and
> destroy it from your system. Though considerable effort has been made to
> deliver error free e-mail messages but it can not be guaranteed to be
> secure or error-free as information could be intercepted, corrupted, lost,
> destroyed, delayed, or may contain viruses. The recipient must verify the
> integrity of this e-mail message.
>


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] Projected Band structure

[Mayuri Bora]

Dear QE Users

Currently i am working on a heterostructure consisting of semimetal and
ferromagnetic insulator. I am stuck in projecting the band structure
exactly on which portion i have to project the band structure i am bit
stuck in it. However, i have given nband=150 for k-points 6 6 1.

I will be thankful for the help.

regards
Mayuri

Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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Re: [QE-users] users Digest, Vol 167, Issue 2

[Mayuri Bora]

Thank you Bikash Patra and Minkyu park for your valuable suggestions.
However, i have overcome the direct lattice mismatch error. But now i am
having a different error in k points like when we run pwscf in the output
we get the kpoints like this as shown below-
  0.167   0.167  -0.500
  0.167   0.333   0.000
  0.167   0.333   0.167
  0.167   0.333   0.333
  0.167   0.333  -0.500
  0.333   0.333   0.000
  0.333   0.333   0.167
  0.333   0.333   0.333
  0.333   0.333  -0.500
  0.000   0.000  -0.167
  0.000   0.000  -0.333
  0.000  -0.167   0.000
 -0.167   0.167   0.000
  0.167   0.000   0.000
 -0.167  -0.000   0.000
  0.167  -0.167   0.000
  0.000  -0.167   0.167
  0.000   0.167  -0.167
But when i use the kmesh perl script then the k mesh becomes like this
  0.167   0.167   0.500
  0.167   0.333   0.000
  0.167   0.333   0.167
  0.167   0.333   0.333
  0.167   0.333   0.500
  0.333   0.333   0.000
  0.333   0.333   0.167
  0.333   0.333   0.333
  0.333   0.333   0.500
  0.000   0.000   0.167
  0.000   0.000   0.333
  0.000   0.167   0.000
  0.167   0.167   0.000
  0.167   0.000   0.000
  0.167   0.000   0.000
  0.167   0.167   0.000
  0.000   0.167   0.167
  0.000   0.167   0.167
It means the negative sign does not come due to which while interfacing
with qe using pw2wannier90 tool it gives error like problem with k points?

I will be thankful for the help.

regards
Mayuri

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> Today's Topics:
>
>1. Re: pw2wannier90 issue (Bikash Patra)
>2. Re: pw2wannier90 issue (???)
>3. [EVENT] International Workshop on Computer-AidedMaterials
>   Discovery (Minkyu Park)
>
>
> --
>
> Message: 1
> Date: Tue, 1 Jun 2021 15:35:23 +0530
> From: Bikash Patra 
> To: Quantum ESPRESSO users Forum 
> Subject: Re: [QE-users] pw2wannier90 issue
> Message-ID:
>   
> Content-Type: text/plain; charset="utf-8"
>
> Dear Mayuri,
>
> The error means the lattice parameter you are using in your quantum
> espresso scf or nscf file is
> not the same as that of your .win file. Check also the unit whether you
> are
> using Bohr or Angstrom.
>
>
> Bikash Patra,
> NISER, Bhubaneswar.
>
> On Tue, Jun 1, 2021 at 3:20 PM Mayuri Bora  wrote:
>
>> I am still waiting for the reply.
>>
>> Thank You
>>
>>
>> > Dear QE user
>> >
>> > I am trying to interface wannier and QE with pw2wannier90.x. I am
>> getting
>> > continuous error in direct lattice mismatch. The output as shown
>> below-
>> >
>> >   Spin CASE ( non-collinear )
>> >
>> >   Wannier mode is: standalone
>> >
>> >   -
>> >   *** Reading nnkp
>> >   -
>> >
>> >   Checking info from wannier.nnkp file
>> >
>> >   Something wrong!
>> >   rlatt(i,j) =  8.335061334110377E-002  at(i,j)=   1.00
>> >
>> >
>> %%
>> >  Error in routine pw2wannier90 (4):
>> >  Direct lattice mismatch
>> >
>> %%
>> >
>> >  stopping ...
>> >
>> > I will be thankful if i get some help in this regard.
>> >
>> > regards
>> > Mayuri
>> >
>> >
>> > Mayuri Bora
>> > INSPIRE Fellow
>> > Advanced Functional Material Laboratory
>> > Tezpur University
>> > Napaam
>> > http://www.tezu.ernet.in/afml/
>> >
>> >
>> > * * * D I S C L A I M E R * * *
>> > This e-mail may contain privileged information and is intended 

[QE-users] [Fwd: Berry phase calculation]

[Mayuri Bora]

Waiting for the response.

Thank You

 Original Message 
Subject: Berry phase calculation
From:"Mayuri Bora" 
Date:Thu, May 27, 2021 8:41 pm
To:  users@lists.quantum-espresso.org
--

Dear QE users,

I am stuck in Berry phase calculation in QE. May i know how to interpret
berry phases plotting from QE? I have gone through example files of QE but
i have not got any idea regarding the plotting of berry phases.

Looking forward for your response.

regards
Mayuri


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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Re: [QE-users] pw2wannier90 issue

[Mayuri Bora]

I am still waiting for the reply.

Thank You


> Dear QE user
>
> I am trying to interface wannier and QE with pw2wannier90.x. I am getting
> continuous error in direct lattice mismatch. The output as shown below-
>
>   Spin CASE ( non-collinear )
>
>   Wannier mode is: standalone
>
>   -
>   *** Reading nnkp
>   -
>
>   Checking info from wannier.nnkp file
>
>   Something wrong!
>   rlatt(i,j) =  8.335061334110377E-002  at(i,j)=   1.00
>
>  
> %%
>  Error in routine pw2wannier90 (4):
>  Direct lattice mismatch
>  
> %%
>
>  stopping ...
>
> I will be thankful if i get some help in this regard.
>
> regards
> Mayuri
>
>
> Mayuri Bora
> INSPIRE Fellow
> Advanced Functional Material Laboratory
> Tezpur University
> Napaam
> http://www.tezu.ernet.in/afml/
>
>
> * * * D I S C L A I M E R * * *
> This e-mail may contain privileged information and is intended solely for
> the individual named. If you are not the named addressee you should not
> disseminate, distribute or copy this e-mail. Please notify the sender
> immediately by e-mail if you have received this e-mail in error and
> destroy it from your system. Though considerable effort has been made to
> deliver error free e-mail messages but it can not be guaranteed to be
> secure or error-free as information could be intercepted, corrupted, lost,
> destroyed, delayed, or may contain viruses. The recipient must verify the
> integrity of this e-mail message.
>


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] Berry phase calculation

[Mayuri Bora]

Dear QE users,

I am stuck in Berry phase calculation in QE. May i know how to interpret
berry phases plotting from QE? I have gone through example files of QE but
i have not got any idea regarding the plotting of berry phases.

Looking forward for your response.

regards
Mayuri


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


* * * D I S C L A I M E R * * *
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free e-mail messages but it can not be guaranteed to be secure or error-free as 
information could be intercepted, corrupted, lost, destroyed, delayed, or may 
contain viruses. The recipient must verify the integrity of this e-mail message.
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[QE-users] pw2wannier90 issue

[Mayuri Bora]

Dear QE user

I am trying to interface wannier and QE with pw2wannier90.x. I am getting
continuous error in direct lattice mismatch. The output as shown below-

  Spin CASE ( non-collinear )

  Wannier mode is: standalone

  -
  *** Reading nnkp
  -

  Checking info from wannier.nnkp file

  Something wrong!
  rlatt(i,j) =  8.335061334110377E-002  at(i,j)=   1.00

 %%
 Error in routine pw2wannier90 (4):
 Direct lattice mismatch
 %%

 stopping ...

I will be thankful if i get some help in this regard.

regards
Mayuri


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] Projected Band structure

[Mayuri Bora]

Dear QE users,

As suggested i have gone through the example files of PP in quantum
espresso. But still i am not able to understand to generate projected
bands although i have tried for it but i have got lowdin charges instead.
I will be thankful for the help in this regard.

regards
Mayuri

Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] projected Band structure

[Mayuri Bora]

Dear QE users,

As suggested i have gone through the example files of PP in quantum
espresso. But still i am not able to understand to generate projected
bands although i have tried for it but i have got lowdin charges instead.
I will be thankful for the help in this regard.

regards
Mayuri


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] Projwfc.x

[Mayuri Bora]

Dear QE Users

I am stuck in plotting projected band structure. May i get some help in
how to generate projected band structure in QE?

Looking forward for your kind response.

regards
Mayuri



Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] Convergence issue

[Mayuri Bora]

 position :0.0881   0.7217   3.3766
 charge :11.712467
 magnetization :  0.155060   -0.0236290.078668
 magnetization/charge:0.013239   -0.0020170.006717
 polar coord.: r, theta, phi [deg] : 0.175473   63.364172   -8.664322

 ==

 total cpu time spent up to now is29323.8 secs

 total energy  =-702.63826774 Ry
 Harris-Foulkes estimate   =-703.07215029 Ry
 estimated scf accuracy<   5.16706349 Ry

 total magnetization   = 0.31 0.28 0.46 Bohr mag/cell
 absolute magnetization=   244.03 Bohr mag/cell

 End of self-consistent calculation

 convergence NOT achieved after 900 iterations: stopping

 Writing output data file bilayer.save/

 init_run : 18.98s CPU 21.82s WALL (   1 calls)
 electrons:  28733.81s CPU  29301.13s WALL (   1 calls)

 Called by init_run:
 wfcinit  :  5.25s CPU  5.56s WALL (   1 calls)
 wfcinit:atom :  0.01s CPU  0.01s WALL (   9 calls)
 wfcinit:wfcr :  5.20s CPU  5.49s WALL (   9 calls)
 potinit  :  0.26s CPU  0.31s WALL (   1 calls)
 hinit0   : 10.79s CPU 12.80s WALL (   1 calls)

 Called by electrons:
 c_bands  :  25841.80s CPU  26291.21s WALL ( 900 calls)
 sum_band :   2381.50s CPU   2461.08s WALL ( 900 calls)
 v_of_rho :109.54s CPU111.08s WALL ( 901 calls)
 v_h  :  5.28s CPU  5.32s WALL ( 901 calls)
 v_xc :104.25s CPU105.72s WALL ( 901 calls)
 newd :312.60s CPU346.25s WALL ( 901 calls)
 mix_rho  : 47.89s CPU 48.36s WALL ( 900 calls)

 Called by c_bands:
 init_us_2: 10.93s CPU 11.09s WALL (   16209 calls)
 cegterg  :  25730.93s CPU  26176.74s WALL (8327 calls)

 Called by sum_band:
 sum_band:bec : 45.18s CPU 45.25s WALL (8100 calls)
 addusdens:561.85s CPU603.77s WALL ( 900 calls)

 Called by *egterg:
 h_psi:  17402.37s CPU  17774.06s WALL (   77791 calls)
 s_psi:381.00s CPU381.73s WALL (   77791 calls)
 g_psi: 12.44s CPU 12.58s WALL (   69455 calls)
 cdiaghg  :   5952.93s CPU   5974.65s WALL (   77782 calls)
 cegterg:over :   1023.20s CPU   1057.99s WALL (   69455 calls)
 cegterg:upda :310.97s CPU312.03s WALL (   69455 calls)
 cegterg:last :203.42s CPU203.79s WALL (   15316 calls)

 Called by h_psi:
 h_psi:pot:  17382.90s CPU  17754.17s WALL (   77791 calls)
 h_psi:calbec :435.55s CPU456.64s WALL (   77791 calls)
 vloc_psi :  16536.64s CPU  16885.36s WALL (   77791 calls)
 add_vuspsi   :409.88s CPU411.56s WALL (   77791 calls)

 General routines
 calbec   :513.27s CPU538.25s WALL (   85891 calls)
 fft  :223.55s CPU227.61s WALL (   1 calls)
 ffts : 30.84s CPU 31.13s WALL (7204 calls)
 fftw :  17222.16s CPU  17587.67s WALL (29326740 calls)
 interpolate  : 34.89s CPU 35.17s WALL (3604 calls)
 davcio   :  0.00s CPU  0.06s WALL (  27 calls)

 Parallel routines
 fft_scatt_xy :796.67s CPU809.02s WALL (29367275 calls)
 fft_scatt_yz :  15169.63s CPU  15503.53s WALL (29367275 calls)

 PWSCF:  7h59m CPU  8h 8m WALL


   This run was terminated on:   7:37:34  25Mar2021

=--=
   JOB DONE.
=--=

regards
Mayuri

Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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Re: [QE-users] users Digest, Vol 163, Issue 5

[Mayuri Bora]

sking , why, after printing
>> > A final scf calculation at the relaxed structure.
>> > The G-vectors are recalculated for the final unit cell
>> > Results may differ from those at the preceding step.
>> > the code proceeds to do a final scf of the relaxed structure,
>> recalculating the G-vectors for the final unit cell? It is because the
>> results may differ from those at the preceding step.
>> >
>> > regards
>> > --
>> > Lorenzo Paulatto - Paris
>> >
>> > On Feb 4 2021, at 3:19 pm, Hemant Verma (M19PH015)
>> mailto:verma...@iitj.ac.in)> wrote:
>> > > Dear Developers and users
>> > >
>> > > I have a query regarding the iteration to achieve convergence and
>> the option "nstep" in any calculation using QE. Are they same or
>> different in their role?
>> > > If they are different, please elaborate.
>> > > In 'vc-relax' calculation we observe, from the output file, that the
>> code runs several iterations and achieves convergence. However, it
>> again starts iterations and achieves the convergence again. I am
>> unable to understand why it keeps on achieving the convergence
>> multiple times.
>> > > Thank you in advance.
>> > >
>> > > Regards
>> > > Hemant Verma
>> > > IIT Jodhpur
>> > >
>> > > ___
>> > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>> (http://www.max-centre.eu))
>> > > users mailing list users@lists.quantum-espresso.org
>> (mailto:users@lists.quantum-espresso.org)
>> > > https://lists.quantum-espresso.org/mailman/listinfo/users
>> >
>> > ___
>> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>> (http://www.max-centre.eu))
>> > users mailing list users@lists.quantum-espresso.org
>> (mailto:users@lists.quantum-espresso.org)
>> > https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>> ___
>> 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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> <http://lists.quantum-espresso.org/pipermail/users/attachments/20210204/d0cb392a/attachment-0001.html>
>
> --
>
> Message: 9
> Date: Fri, 05 Feb 2021 10:33:15 +0100
> From: Guido Fratesi 
> To: users@lists.quantum-espresso.org
> Subject: [QE-users] Converging SCF for adsorbed molecules with EXX
> Message-ID: <5830de7f-07a7-279b-3cb0-d964664c8...@unimi.it>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Dear all,
>
> I'm running a calculation for phthalocyanines on Al surface. On top of
> the standard PBE calculation (that exposed no difficulty), I would like
> to run a SCF with PBE0.
>
> For the molecule in the gas phase, the PBE0-SCF also went smoothly and I
> recover literature results for the energy levels.
>
> However, for the molecule adsorbed on 5 layers of Al(001), the SCF loop
> (phi-psi) is not converging. At least, "dexx" fluctuates around 0.002Ry
> for more than 10 iterations. In another run with 3 layers, no progress
> is made after 30 iterations, and sometimes (say 1/10) also the phi-scf
> loop is not converging after several iterations.
>
> I switched to NCPP for the EXX calculation and kept the "m-p" smearing
> as used for the surface, with nqx=1 for EXX. Part of the input is below,
> full I/O can be retrieved at:
> https://drive.google.com/drive/folders/1yTYWGrfWFUTcSkl_pXYzbOVYT9dsrXim?usp=sharing
>
> To be noticed that the molecule (here, AlPh) may be spin-polarized (one
> electron in a pi orbital, in the gas phase) or not depending on the
> interaction with the substrate... Here I'm looking first to a
> spin-compensated case.
>
> Thank you for your help,
>
> Guido
>
>
> 
>  ? calculation = 'scf' ...
> /
> 
>  ? ibrav = 6
>  ? a=14.2751509299088549285
>  ? c=22.0
>  ? nat = 182
>  ? ntyp = 4
>  ? ecutwfc = 70
>  ? ecutrho = 280
>  ? occupations = "smearing",
>  ? smearing??? = "m-p",
>  ? degauss = 0.02D0,
>  ? vdw_corr='grimme-d3'
>  ? input_dft='PBE0'
>  ? nqx1=1, ? nqx2=1, ? nqx3=1
> /
> 
>  ? conv_thr??? = 1.0d-7
>  ??? mixing_mode = "local-TF"
>  ??? mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> C 12.0 C.0.0.UPF
> H? 1.0 H.nc2.UPF
> N 14.0 N.nc2.0.0.UPF
> Al 26? Al.vbc.UPF
> ATOMIC_POSITIONS {angstrom}
>
>
> --
> Guido Fratesi
>
> Dipartimento di Fisica
> Universita` degli Studi di Milano
> Via Celoria 16, 20133 Milano, Italy
>
>
>
> --
>
> Subject: Digest Footer
>
> ___
> users mailing list
> users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
>
> End of users Digest, Vol 163, Issue 5
> *
>


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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Re: [QE-users] users Digest, Vol 162, Issue 30

[Mayuri Bora]

nd placing the atomic positions at the corner and other atom at 0.5 0.5
>> 0.5 (center), which leads to 2 atoms per unit cell. When I make scf
>> calculations for this case I get around twice the total energy I get in
>> previous case (using ibrav=3). I wonder what is the correct way to use
>> this.
>>
>>
>> Thanks for your clarifications,
>> Valeria
>>
>> ___
>> 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
>
>
>
> --
>
> Message: 6
> Date: Sun, 31 Jan 2021 09:18:51 +0100
> From: Tone Kokalj 
> To: users@lists.quantum-espresso.org
> Subject: Re: [QE-users] crystal definition
> Message-ID: <6e91ca3fdfd5b1356f0c1211c3fc7f38ff7aee45.ca...@ijs.si>
> Content-Type: text/plain; charset="UTF-8"
>
> On Sun, 2021-01-31 at 06:39 +, Husak Michal wrote:
>> Forget this method.
>> Get a CIF file for the structure you want to stady and
>> use the space group based crystal definition ...
>
> I completely disagree.
>
> What Valeria described is all correct. The question to answer is this:
> why is the total energy with ibrav=3 twice smaller than that for
> ibrav=0 with two atoms in the unit cell.
>
> With ibrav=3, there is one atom per primitive bcc unit cell, whereas
> with ibrav=0 the bcc crystal was described as primitive-cubic with two
> atoms per unit-cell. In xcrysden these are called primitive vs
> conventional cell mode. To understand the difference, load the ibrav=3
> input in xcrysden and switch between the two (i.e. Display-->Primitive
> Cell Mode vs. Display-->Conventional Cell Mode).
>
> Best regards, Tone
> --
> Jo?ef Stefan Institute, Ljubljana, Slovenia
>
>
>
>
> --
>
> Message: 7
> Date: Sun, 31 Jan 2021 09:25:01 +0100
> From: Tone Kokalj 
> To: Quantum ESPRESSO users Forum 
> Subject: Re: [QE-users] crystal definition
> Message-ID: 
> Content-Type: text/plain; charset="UTF-8"
>
> On Sun, 2021-01-31 at 09:18 +0100, Tone Kokalj wrote:
>>
>> What Valeria described is all correct. The question to answer is
>> this: why is the total energy with ibrav=3 twice smaller ...
>
> Twice smaller in magnitude is what I actually meant. Tone
> --
> Jo?ef Stefan Institute, Ljubljana, Slovenia
>
>
>
>
> --
>
> Subject: Digest Footer
>
> ___
> users mailing list
> users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
>
> End of users Digest, Vol 162, Issue 30
> **
>


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] Phonon not converging

[Mayuri Bora]

Hi,

I am not able to converge phonon calculation for monolayer CrX3. Can
anyone suggest what may be the reason. The input is given below:

BEGIN
phonons of ml
 
  tr2_ph=1.0d-14,
  ldisp=.true.,
  nq1=7, nq2=7, nq3=7,
  amass(1)=51.996,
  amass(2)=79.904,
  prefix='ml',
  outdir='/global/home/sushantk/mayuri/monolayer/'
  fildyn='ml.dyn',
 /
END


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] users Digest, Vol 148, Issue 4

[Mayuri Bora]

Hello,

How to calculate quantum conductance using with quantum espresso tool
wannier90 function ?


regards
Mayuri


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Re: [QE-users] users Digest, Vol 148, Issue 4

[Mayuri Bora]

How to interface quantum espresso and wannier90?


> Send users mailing list submissions to
>   users@lists.quantum-espresso.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>   https://lists.quantum-espresso.org/mailman/listinfo/users
> or, via email, send a message with subject or body 'help' to
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> You can reach the person managing the list at
>   users-ow...@lists.quantum-espresso.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of users digest..."
>
>
> Today's Topics:
>
>1. Re: users Digest, Vol 148, Issue 3 (Hussain Ali)
>2. Re: DFT + U not working on Sn 4d (Matteo Cococcioni)
>3. ERROR(FoX), Cannot open file (Ben Comer)
>4. Re: ERROR(FoX), Cannot open file (Pietro Davide Delugas)
>5. Re: users Digest, Vol 148, Issue 3 (Pietro Davide Delugas)
>6. Re: ERROR(FoX), Cannot open file (Ben Comer)
>7. Re: ERROR(FoX), Cannot open file (Paolo Giannozzi)
>8. Re: Fw: Problem with SOC (David Kostov)
>
>
> --
>
> Message: 1
> Date: Mon, 4 Nov 2019 17:53:55 +0500
> From: Hussain Ali 
> To: users@lists.quantum-espresso.org
> Subject: Re: [QE-users] users Digest, Vol 148, Issue 3
> Message-ID:
>   
> Content-Type: text/plain; charset="utf-8"
>
> subject: problem in cppp.x executable
> 
> Dear QE Developers,
>
> I am getting an error while post processing using cppp.x
>
>  
> %%
>  Error in routine  cppp (1):
>   Cannot open file ./tmp//h2o_51.save/data-file.xml
>  
> %%
>
>
> Hussain
> MS student
> QAU, Islamabad Pakistan.
>
> On Mon, Nov 4, 2019 at 4:01 PM 
> wrote:
>
>> Send users mailing list submissions to
>> users@lists.quantum-espresso.org
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>> or, via email, send a message with subject or body 'help' to
>> users-requ...@lists.quantum-espresso.org
>>
>> You can reach the person managing the list at
>> users-ow...@lists.quantum-espresso.org
>>
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of users digest..."
>>
>>
>> Today's Topics:
>>
>>1. relation between Hubbard-U and core charge? (Malte Sachs)
>>2. Re: DFT + U not working on Sn 4d (Ari P Seitsonen)
>>3. Re: Error in interploation of IFCs by matdyn.x (Lorenzo Paulatto)
>>4. Plotting a 3D band plot using Quantum Espresso (Vasilios Passias)
>>5. Re: How to plot phonon band structure with LO-TO  splitting
>>   (Lorenzo Paulatto)
>>6. compiling GPU enabled version of QE:
>>   q-e-gpu-qe-gpu-6.4.1a1.tar.gz (Mohammad Moaddeli)
>>7. Re: How to plot phonon band structure with LO-TO  splitting
>>   (Dr. K. C. Bhamu)
>>8. Re: How to plot phonon band structure with LO-TO  splitting
>>   (Lorenzo Paulatto)
>>9. Re: How to plot phonon band structure with LO-TO  splitting
>>   (Dr. K. C. Bhamu)
>>
>>
>> --
>>
>> Message: 1
>> Date: Sun, 3 Nov 2019 14:59:47 +0100
>> From: Malte Sachs 
>> To: Quantum Espresso users Forum 
>> Subject: [QE-users] relation between Hubbard-U and core charge?
>> Message-ID:
>> 
>> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>>
>> Dear DFT+U experts,
>>
>> I am testing the hp.x code of the QE 6.4.1 version by calculating the
>> Hubbard-U of simple binary actinides compounds in a "self-consistent"?
>> way. Within the same crystal structure and the same counter ions I find
>> a perfect linear dependency of the U on the core charge Z of the
>> actinide ions. I am a little bit surprised about this result. However, I
>> am not sure if this is surprising at all. I would thankful for any help
>> or hints regarding this issue.
>>
>> Best regards,
>>
>> Malte Sachs
>>
>> --
>> Malte Sachs
>> Anorganische Chemie, Fluorchemie
>> Philipps-Universit?t Marburg
>> Hans-Meerwein-Stra?e 4
>> 35032 Marburg (Paketpost: 35043 Marburg)
>> Tel.: +49 (0)6421 28 - 25 68 0
>> http://www.uni-marburg.de/fb15/ag-kraus/
>>
>>
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>>
>> --
>>
>> Message: 2
>> Date: Sun, 3 Nov 2019 15:56:34 +0100 (CET)
>> From: Ari P Seitsonen 
>> To: Quantum ESPRESSO users Forum 
>> Subject: Re: [QE-users] DFT + U not working on Sn 4d
>> Message-ID: 

Re: [QE-users] users Digest, Vol 147, Issue 13

[Mayuri Bora]

30
>  ?O?? 0.84550 0.77670 0.92650
>  ?O?? 0.15450 0.22330 0.07350
>  ?O?? 0.15450 0.77670 0.57350
>  ?O?? 0.84550 0.22330 0.42650
>  ?O?? 0.34550 0.27670 0.92650
>  ?O?? 0.65450 0.72330 0.07350
>  ?O?? 0.65450 0.27670 0.57350
>  ?O?? 0.34550 0.72330 0.42650
>  ?O?? 1.13510 0.15650 0.77850
>  ?O?? 0.86490 0.84350 0.22150
>  ?O?? 0.86490 0.15650 0.72150
>  ?O?? 1.13510 0.84350 0.27850
>  ?O?? 0.63510 0.65650 0.77850
>  ?O?? 0.36490 0.34350 0.22150
>  ?O?? 0.36490 0.65650 0.72150
>  ?O?? 0.63510 0.34350 0.27850
>  ?O?? 0.75380 0.37200 0.92070
>  ?O?? 0.24620 0.62800 0.07930
>  ?O?? 0.24620 0.37200 0.57930
>  ?O?? 0.75380 0.62800 0.42070
>  ?O?? 0.25380 0.87200 0.92070
>  ?O?? 0.74620 0.12800 0.07930
>  ?O?? 0.74620 0.87200 0.57930
>  ?O?? 0.25380 0.12800 0.42070
>  ?O?? 1.16190??? -0.00910 0.71320
>  ?O?? 0.83810 1.00910 0.28680
>  ?O?? 0.83810??? -0.00910 0.78680
>  ?O?? 1.16190 1.00910 0.21320
>  ?O?? 0.66190 0.49090 0.71320
>  ?O?? 0.33810 0.50910 0.28680
>  ?O?? 0.33810 0.49090 0.78680
>  ?O?? 0.66190 0.50910 0.21320
>  ?O?? 0.56210 1.09640 0.20330
>  ?O?? 0.43790??? -0.09640 0.79670
>  ?O?? 0.43790 1.09640 0.29670
>  ?O?? 0.56210??? -0.09640 0.70330
>  ?O?? 0.06210 0.59640 0.20330
>  ?O?? 0.93790 0.40360 0.79670
>  ?O? -0.06210 0.59640 0.29670
>  ?O?? 1.06210 0.40360 0.70330
>  ?O?? 0.68950 0.89290 0.91900
>  ?O?? 0.31050 0.10710 0.08100
>  ?O?? 0.31050 0.89290 0.58100
>  ?O?? 0.68950 0.10710 0.41900
>  ?O?? 0.18950 0.39290 0.91900
>  ?O?? 0.81050 0.60710 0.08100
>  ?O?? 0.81050 0.39290 0.58100
>  ?O?? 0.18950 0.60710 0.41900
>  ?O?? 1.0 0.01800 0.75000
>  ?O?? 1.0 0.98200 0.25000
>  ?O?? 0.5 0.51800 0.75000
>  ?O?? 0.5 0.48200 0.25000
>  ?O? -0.09600 0.28100 0.23020
>  ?O?? 1.09600 0.71900 0.76980
>  ?O?? 0.09600 0.28100 0.26980
>  ?O?? 0.90400 0.71900 0.73020
>  ?O?? 0.40400 0.78100 0.23020
>  ?O?? 0.59600 0.21900 0.76980
>  ?O?? 0.59600 0.78100 0.26980
>  ?O?? 0.40400 0.21900 0.73020
>  ?O?? 0.04600 0.44000 0.25000
>  ?O?? 0.95400 0.56000 0.75000
>  ?O?? 0.54600 0.94000 0.25000
>  ?O?? 0.45400 0.06000 0.75000
>  ?B?? 0.85400 0.32000 0.95700
>  ?B?? 0.14600 0.68000 0.04300
>  ?B?? 0.14600 0.32000 0.54300
>  ?B?? 0.85400 0.68000 0.45700
>  ?B?? 0.35400 0.82000 0.95700
>  ?B?? 0.64600 0.18000 0.04300
>  ?B?? 0.64600 0.82000 0.54300
>  ?B?? 0.35400 0.18000 0.45700
>  ?B?? 1.10800 0.06400 0.75000
>  ?B?? 0.89200 0.93600 0.25000
>  ?B?? 0.89200 0.06400 0.75000
>  ?B?? 1.10800 0.93600 0.25000
>  ?B?? 0.60800 0.56400 0.75000
>  ?B?? 0.39200 0.43600 0.25000
>  ?B?? 0.39200 0.56400 0.75000
>  ?B?? 0.60800 0.43600 0.25000
>  ?B?? 0.5 1.05100 0.25000
>  ?B?? 0.5??? -0.05100 0.75000
>  ?B?? 0.0 0.55100 0.25000
>  ?B?? 1.0 0.44900 0.75000
>  ?B?? 0.0 0.33700 0.25000
>  ?B?? 1.0 0.66300 0.75000
>  ?B?? 0.5 0.83700 0.25000
>  ?B?? 0.5 0.16300 0.75000
>  ?B?? 0.81000 0.86800 0.95700
>  ?B?? 0.19000 0.13200 0.04300
>  ?B?? 0.19000 0.86800 0.54300
>  ?B?? 0.81000 0.13200 0.45700
>  ?B?? 0.31000 0.36800 0.95700
>  ?B?? 0.69000 0.63200 0.04300
>  ?B?? 0.69000 0.36800 0.54300
>  ?B?? 0.31000 0.63200 0.45700
> CELL_PARAMETERS (alat)
>  ? 12.476400??? 0.00??? 0.00
>  ?? 0.00?? 12.529600??? 0.00
>  ? -3.7722190822??? 0.00?? 14.4430128244
> K_POINTS {automatic}
>  ?1 1 1 0 0 0
>
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> End of users Digest, Vol 147, Issue 13
> **
>


Mayuri Bora
Researh Scholar
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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Re: [QE-users] users Digest, Vol 146, Issue 15

[Mayuri Bora]

;
>>> The command to show which shared libraries are linked with this binary
>>> use otool -L (in terminal)
>>>
>>> wjid$ otool -L pw.x
>>> pw.x:
>>> 
>>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_scalapack_lp64.dylib
>>> (compatibility version 0.0.0, current version 0.0.0)
>>> 
>>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_intel_lp64.dylib
>>> (compatibility version 0.0.0, current version 0.0.0)
>>> 
>>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_intel_thread.dylib
>>> (compatibility version 0.0.0, current version 0.0.0)
>>> 
>>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_core.dylib
>>> (compatibility version 0.0.0, current version 0.0.0)
>>> 
>>> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_blacs_mpich_lp64.dylib
>>> (compatibility version 0.0.0, current version 0.0.0)
>>> /usr/lib/libSystem.B.dylib (compatibility version 1.0.0, current
>>> version 1252.50.4)
>>> /usr/local/bin/mpich-install/lib/libmpifort.12.dylib (compatibility
>>> version 14.0.0, current version 14.7.0)
>>> /usr/local/bin/mpich-install/lib/libmpi.12.dylib (compatibility
>>> version 14.0.0, current version 14.7.0)
>>> /usr/local/bin/mpich-install/lib/libpmpi.12.dylib (compatibility
>>> version 14.0.0, current version 14.7.0)
>>>
>>> The output shows which MKL and mpich libraries are linked to the pw.x
>>> binary.
>>>
>>> Like I said in my previous email, if you have system integrity
>>> protection enabled (it is by default) linking to dynamic libraries is
>>> disabled by default. These binaries will look like plotrho.x as below:
>>>
>>> wjid$ otool -L plotrho.x
>>> plotrho.x:
>>> @rpath/libmkl_scalapack_ilp64.dylib (compatibility version 0.0.0,
>>> current version 0.0.0)
>>> @rpath/libmkl_intel_ilp64.dylib (compatibility version 0.0.0, current
>>> version 0.0.0)
>>> @rpath/libmkl_intel_thread.dylib (compatibility version 0.0.0, current
>>> version 0.0.0)
>>> @rpath/libmkl_core.dylib (compatibility version 0.0.0, current version
>>> 0.0.0)
>>> @rpath/libmkl_blacs_mpich_ilp64.dylib (compatibility version 0.0.0,
>>> current version 0.0.0)
>>> /usr/lib/libSystem.B.dylib (compatibility version 1.0.0, current
>>> version 1252.50.4)
>>> /usr/local/bin/mpich-install/lib/libmpifort.12.dylib (compatibility
>>> version 14.0.0, current version 14.7.0)
>>> /usr/local/bin/mpich-install/lib/libmpi.12.dylib (compatibility
>>> version 14.0.0, current version 14.7.0)
>>> /usr/local/bin/mpich-install/lib/libpmpi.12.dylib (compatibility
>>> version 14.0.0, current version 14.7.0)
>>>
>>> To get around this, you can replace the dynamic link with a static
>>> address using install_name_tool command as below. For my setup this
>>> looks like the following:
>>>
>>>  install_name_tool -change "@rpath@rpath/libmkl_scalapack_ilp64.dylib"
>>> "/opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_scalapack_lp64.dylib"
>>> 
>>>
>>> Note that the above command is a one-liner. Repeat this until all of
>>> the @rpath// are gone.
>>>
>>> Will DeBenedetti
>>> Cornell University
>>>
>>>
>>>
>>> On Sat, Sep 21, 2019 at 9:14 PM ??? >> <mailto:r03223...@ntu.edu.tw>> wrote:
>>> Hi Will,
>>>
>>> Thanks for reaching out to me. But, I am really new to QE and do not
>>> understand what files I need to identify. Can you give me more details?
>>>
>>> Also, I leave the message, as follows, I got in the end of the ?'make
>>> all'' command. Hope this can help identify the problem.
>>>
>>> ld: warning: text-based stub file
>>> /System/Library/Frameworks/OpenDirectory.framework/Versions/A/Frameworks/CFOpenDirectory.framework/Versions/A/CFOpenDirectory.tbd
>>> and library file
>>> /System/Library/Frameworks/OpenDirectory.framework/Versions/A/Frameworks/CFOpenDirectory.framework/Versions/A/CFOpenDirectory
>>> are out of sync. Falling back to library file for linking.
>>> ld: warning: text-based stub file
>>> /System/Library/PrivateFrameworks/APFS.framework/Versions/A/APFS.tbd
>>> and library file
>>> /System/Library/PrivateFrameworks/APFS.framework/Versions/A/APFS are
>>> out of sync. Falling back to library file for linking.
>>> ( cd ../../bin ; ln -fs ../GWW/bse/bse_main.x . )
>>>
>>> Thank you for considering my request.
>>> Sheng-Chih Lin
>>> r03223...@ntu.edu.tw <mailto:r03223...@ntu.edu.tw>
>>>
>>>
>>>
>>>
>>>> Will DeBenedetti mailto:wj...@cornell.edu>> ?
>>>> 2019?9?21? ??10:28 ???
>>>>
>>>> Path/To/QE/Binaries
>>>
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>>> Quantum ESPRESSO is supported by MaX
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>>> <mailto:users@lists.quantum-espresso.org>
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>> <https://lists.quantum-espresso.org/mailman/listinfo/users>
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>


Mayuri Bora
Researh Scholar
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


* * * D I S C L A I M E R * * *
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[QE-users] Bands.x

[Mayuri Bora]

Currently i am trying to run bands.x file in qe-6.4.1 but i am getting a
segmentation error as follows:

cp: missing destination file operand after
‘/global/home/sushantk/mayuri/SOC/soc/’
Try 'cp --help' for more information.
forrtl: severe (24): end-of-file during read, unit 99, file
/global/home/sushantk/mayuri/SOC/soc/bilayer_fm.save/wfc1.dat
Image  PCRoutineLineSource
bands.x00A90C63  Unknown   Unknown  Unknown
bands.x00ABE1B4  Unknown   Unknown  Unknown
bands.x007BDF8F  io_base_mp_read_w 357
io_base.f90
bands.x005A97AC  pw_restart_new_mp2251
pw_restart_new.f90
bands.x00453BF6  read_file_ 68
read_file_new.f90
bands.x00406EAE  MAIN__110  bands.f90
bands.x00406ADE  Unknown   Unknown  Unknown
libc.so.6  7F454EEE9B15  Unknown   Unknown  Unknown
bands.x004069E9  Unknown   Unknown  Unknown

real0m6.865s
user0m12.414s
sys 0m0.294s

And this is not the first time, i have also earlier got such segmentation
fault in qe-6.4.1 while running scf calculation using PBE-GGA including
SOC in it.



Mayuri Bora
Researh Scholar
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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[QE-users] Charge density difference

[Mayuri Bora]

How can we plot charge density difference plot using QE?

Mayuri Bora
Researh Scholar
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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