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

[Lorenzo Paulatto]

On 20/12/17 08:58, Anuja Chanana wrote:
> Thanks.
> Is it possible to read merged two output files in Xcrysden?
> Looking forward to a reply.

Why don't you try?

kind regards


-- 
Lorenzo Paulatto - Paris
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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 
> 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 
> Subject: Re: [Pw_forum] Merging output files
> To: PWSCF Forum 
> Message-ID:
>  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"  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
> >
> >
> >
> >
> >
> >  Sent with Mailtrack
> >  ndnaehgpjlnokgebbaldlmgkapkpjkkb?utm_source=gmail_
> medium=signature_campaign=signaturevirality>
> >
> > ___
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> End of Pw_forum Digest, Vol 125, Issue 13
> *
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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.



 Sent with Mailtrack


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,  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" 
> 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 
> Subject: Re: [Pw_forum] Unexpected error in NEB calculation
> To: PWSCF Forum 
> Message-ID:
>