Dear Sir, I always uses celldm(1)= true value of alat but for some strain calculations I found this way simple so I use like below.
ibrav=0 celldm(1)=1 CELL_PARAMETERS alat 11.997442506 0.000000000 -0.016525082 0.000000000 14.938422813 0.000000000 -8.268104666 0.000000000 26.787387007 I stuck many times in the start of QE learning and now I see that if we use CELL_PARAMETERS alat then it multiply with celldm(1) to all the cell_parameters. So using celldm(1)=1 should not affect our results. However, you suggestion is most welcome and I will try to follow that only. Best Wishes, Ms. Rekha On Sun, Apr 19, 2020 at 10:35 PM Paolo Giannozzi <[email protected]> wrote: > It is a good idea to set "alat" to the "true" lattice parameter, not to 1 > (although the code should work irrespective of the value chosen for "alat", > as long as the cell and the atomic positions are correct) > > Paolo > > On Sun, Apr 19, 2020 at 6:22 PM rekha sharma <[email protected]> > wrote: > >> hmm, Sorry. >> >> My fault. defined alat=X and a11=X in CELL_PARAMETERS alat >> Defining alat=1 cured the problem. >> >> Thank you very much for your response and inconvenience is regretted. >> >> Best Wishes >> Ms. Rekha >> >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Best wishes Ms. Rekha Teaching Assistant, Department of Physics RK college, Jaipur, India Mob.: +11 90-95 790 71 697 Email: [email protected]
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