So wavefunction files will take at least 301*500*158472*16/(1024^3)=355Gb P.
On Thu, Apr 26, 2018 at 5:53 AM, Rajneesh Chaurasiya <[email protected]> wrote: > Dear Paolo, > information needed are listed below. > Zval (Mo) = 14 and Zval (S) = 6 > total number of K points = 301 > number of bands = 500, > number of plane waves = 158472 > number of g vector = 3335797 > > Thank you. > > > On Wed, Apr 25, 2018 at 5:12 PM, Rajneesh Chaurasiya < > [email protected]> 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 < >> [email protected]> 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 >> > > > > -- > Thanks & Regards > Rajneesh Chaurasiya > Research Scholar > IIT Jodhpur, India > Mob. No. +91-9584499697 > +91-7610950803 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
