[QE-users] [EXTERNAL] Re: Pw.x doesn't progress in supercell calculation

[Riki Suemasa]

Thank you for your reply.
> make a 1x1x1 cell. does it work? yes/no. 2x2x1? yes/no. 3x3x1? yes/no
> It is a relatively large system, with little symmetry and several k-points. And it looks like you are running on windows (i.e. not in parallel on a supercomputer). My guess, it that it is just too slow for you computer: either it run out of memory and started swapping on disk, or it is just slow. 
Yes, it is running on windows workstation with 128GB RAM, but I didn't know about parallelization.
I started with 1x1x1 slab calculation with reference Phys. Rev. B 80, 235407 (2009), and got same results of this paper.
Now I want to calculate surface energy and workfunction of metal surface with less inpurities.
I'll try smaller system and retry 4x4x1 after learning parallelization (and of course other basic things, sorry) if my pc has enough spec.

On 2020/11/17 18:04, Lorenzo Paulatto wrote:
> It is a relatively large system, with little symmetry and several k-points. And it looks like you are running on windows (i.e. not in parallel on a supercomputer). My guess, it that it is just too slow for you computer: either it run out of memory and started swapping on disk, or it is just slow.
>
> A part from that, your value of ecutrho looks funny.
>
> cheers
>
> On 17/11/2020 09:37, Riki Suemasa wrote:
>> Dear all,
>>
>> I'm trying 4x4x1 supercell slab calculation using attached inputfile.
>> Pw.x doesn't make errors but output file doesn't progerss.
>> I think this is caused by some basic issues...(nat, or k-point setting in supercell ?) but I didn't find answer.
>> I tried to reduce the number of atoms, but it didn't work.
>>
>> I would appreciate if you reply.
>>
>> Riki
>>
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