[QE-users] Huge memory storage

[Paolo Giannozzi]

The total size of wavefunction files should be:
    number of k-points * number of plane waves * number of bands * 16 bytes
while the size of charge density file should be:
   number of G-vectors * number of spin components * 16 bytes
What are those numbers in your case?

On Wed, Apr 25, 2018 at 1:42 PM, Rajneesh Chaurasiya <rajnano2012 at gmail.com>
wrote:

> Dear All,
>
> I did a calculation of 4*4 super cell of MoS2 in the order of scf, nscf
> and then band. and in the final i found that size of directory is around
> 1.3TB. How i minimize storage of data. because it is not possible to have
> such a huge memory.
> Is there any way how to do that. disk_io is the one option but its is
> possible to restart the job if interrupted suddenly.
>
> Thank you
>
>
> On Sat, Apr 21, 2018 at 10:28 AM, Rajneesh Chaurasiya <
> rajnano2012 at gmail.com> wrote:
>
>> Dear,
>>
>> I did a NSCF calculation of 4*4 supercell of MoS2,
>>
>> --
>> Thanks & Regards
>> Rajneesh Chaurasiya
>> Research Scholar
>> IIT Jodhpur, India
>> Mob. No. +91-9584499697
>>               +91-7610950803
>>
>
>
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>               +91-7610950803
>
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-- 
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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