[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
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> 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
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>> 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: