On Thu, 2015-02-26 at 22:03 +0900, ＷＡＮＧ ＹＵＡＮＱＩＮＧ wrote:
> There is one big discrepancy in lda+u_force calculation (0.3476(ref) > vs. 0.5302). give command "diff lda+U_force.???" and look at the force section, towards the end. Discrepancies ike those below are acceptable: < atom 1 type 1 force = 0.00000033 0.00000033 0.00000033 < atom 2 type 1 force = -0.00000111 -0.00000111 -0.00000111 < atom 3 type 2 force = -0.14189745 -0.14189745 -0.14189745 < atom 4 type 3 force = 0.14189823 0.14189823 0.14189823 --- > atom 1 type 1 force = 0.00000040 0.00000040 0.00000040 > atom 2 type 1 force = -0.00000101 -0.00000101 -0.00000101 > atom 3 type 2 force = -0.14189797 -0.14189797 -0.14189797 > atom 4 type 3 force = 0.14189858 0.14189858 0.14189858 848c849 < Total force = 0.347577 Total SCF correction = 0.000020 --- > Total force = 0.347578 Total SCF correction = 0.000021 Discrepancies larger than this are very suspicious Paolo -- 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
