Re: [Pw_forum] CP scf and PW scf
On Tue, 2014-11-11 at 14:26 -0500, Jia Chen wrote: > I looked into this problem before. If memory serves me, the only > difference between fully converged calculations with CP and PW is a > shift of G=0 term in Ewald summation, which you can find at the > beginning of output file. correct (almost: there are small but irreducible numerical differences due to slightly different treatments of pseudopotentials in the two codes) Paolo > > > > > On Tue, Nov 11, 2014 at 2:18 PM, xiaochuan Ge > wrote: > Dear all, > > > Any one could please shortly summarize the difference between > the scf calculation in CP.x and in PW.x? It occurs to me that > the total energy and the absolute value of KS energy are > different between them, and the energy difference between KS > orbitals are similar but still shows some deviation( I have > used the same etot_conv_thr for both calculation). If you > could also suggest me any link or documentation where this > issue is addressed, it would be great! Thank you very much in > advance. > > > === > Dr. Xiaochuan Ge (Giovanni) > Center for Functional Nanomaterials > Brookhaven national laboratory > === > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Jia Chen > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] CP scf and PW scf
Dear Xiaochuan, I looked into this problem before. If memory serves me, the only difference between fully converged calculations with CP and PW is a shift of G=0 term in Ewald summation, which you can find at the beginning of output file. Cheers Jia Chen On Tue, Nov 11, 2014 at 2:18 PM, xiaochuan Ge wrote: > Dear all, > > Any one could please shortly summarize the difference between the scf > calculation in CP.x and in PW.x? It occurs to me that the total energy and > the absolute value of KS energy are different between them, and the energy > difference between KS orbitals are similar but still shows some deviation( > I have used the same etot_conv_thr for both calculation). If you could also > suggest me any link or documentation where this issue is addressed, it > would be great! Thank you very much in advance. > > === > Dr. Xiaochuan Ge (Giovanni) > Center for Functional Nanomaterials > Brookhaven national laboratory > === > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Jia Chen ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] CP scf and PW scf
Dear all, Any one could please shortly summarize the difference between the scf calculation in CP.x and in PW.x? It occurs to me that the total energy and the absolute value of KS energy are different between them, and the energy difference between KS orbitals are similar but still shows some deviation( I have used the same etot_conv_thr for both calculation). If you could also suggest me any link or documentation where this issue is addressed, it would be great! Thank you very much in advance. === Dr. Xiaochuan Ge (Giovanni) Center for Functional Nanomaterials Brookhaven national laboratory === ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
