On Sat, 2015-02-28 at 15:53 +0900, ＷＡＮＧ ＹＵＡＮＱＩＮＧ wrote:
> I have checked the difference (please see below). In fact, the > difference is obvious. Now, I do not know where this problem comes > from and how should I do to fix it? Can you give me some advice? please provide your complete output. It is very likely that this problem arises from a compilation or library bug, but it might be related to a specific QE version or to a specific execution mode (serial, parallel, with and without openmp). I do not remember any recently fixed bug in DFT+U forces, but you should always try the latest version (there is an almost final 5.1.2 version on qe-forge) Paolo > Thanks in advance. > > Best, > > Yuanqing Wang > > > \\\\\\\\\\\\\\\\\\\\\\\\ > < atom 1 type 1 force = 0.11319036 0.11319036 > 0.11319036 > < atom 2 type 1 force = 0.11316353 0.11316353 > 0.11316353 > < atom 3 type 2 force = -0.25890471 -0.25890471 > -0.25890471 > < atom 4 type 3 force = 0.03255082 0.03255082 > 0.03255082 > --- > > 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 > 852c849 > < Total force = 0.530215 Total SCF correction = 0.000021 > --- > > Total force = 0.347578 Total SCF correction = 0.000021 > \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\ > > > _______________________________________________ > Pw_forum mailing list > [email protected] > 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
