[QE-users] Why I can't compute the optical properties of my supercell?

[NAIMI SALMA]

Dear All,

I'm still facing this problem and I don't know how to solve it

I was able to compute the optical properties of my unit cell normally. I was also able to compute the electronic properties of my doped supercells .

For this issue it might have something to do with the fact that a supercell contains too much atoms and using the 2 variables 'noinv=.true.' and 'nosym=.true.'

Could someone please help me to solve this issue?

Kind regards,

Salma
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of NAIMI SALMA <salma_naimi at um5.ac.ma>
Sent: Thursday, September 14, 2023 9:26 AM
To: Paolo Giannozzi <paolo.giannozzi at uniud.it>; Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Why I can't compute the optical properties of my supercell?

Dear Paolo,

Now I'm able to afford more than 1072.11 GB RAM but unfortunately the problem still there, I also noticed that the estimated dynamical RAM changed in the output to that " Estimated  total dynamical RAM >  7.43 GB " ,but as always, the calculation stops after a while and the output file is stuck in this line :

'N of occupied +U levels =  260.000000
 --- exit write_ns ---
 Atomic wfc used for LDA+U Projector are orthogonalized
     Starting wfcs are  503 randomized atomic wfcs +   99 random wfcs'

Kind regards,
________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Wednesday, September 13, 2023 2:49 PM
To: NAIMI SALMA <salma_naimi at um5.ac.ma>; Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Why I can't compute the optical properties of my supercell?

On 9/12/23 17:09, NAIMI SALMA wrote:

> If you mean "Estimated total dynamical RAM >    1072.11 GB" ,
> unfortunately I don't have that. Is it necessary to have that much RAM
> for my calculation to be done?

maybe, or maybe not. You may want to follow the advice on how to reduce
memory usage, in the user guide. Selecting "disk_io='high'" might work,
at the expenses of increased disk access, unfortunately

Paolo

> Kind regards,
> ------------------------------------------------------------------------
> *From:* Paolo Giannozzi <paolo.giannozzi at uniud.it>
> *Sent:* Tuesday, September 12, 2023 4:02 PM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>;
> NAIMI SALMA <salma_naimi at um5.ac.ma>
> *Subject:* Re: [QE-users] Why I can't compute the optical properties of
> my supercell?
> "Exactly", hard to tell, but I would have a look at the estimated memory
> for your run: do you have that much memory available?
>
> Paolo
>
> On 9/12/23 16:25, NAIMI SALMA wrote:
>> Dear experts,
>>
>> I'm trying to simulate the optical properties of a supercell, but after
>> some time from running the calculation, the simulation stops suddenly.
>>
>>   I attached my input and output in a zip file. Could you please help me
>> figure out what's the problem exactly?
>>
>> Kind regards,
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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