Hi Florian, I have not got the issue resolved yet. Hi Paolo, How can we find the explanation in that code? Many thanks.
Best wishes, Tianli ------------ Tianli Feng Mechanical Engineering, Purdue University ---The truth is not what you see, but what it is. On Mon, Apr 13, 2015 at 4:10 AM, Paolo Giannozzi <[email protected]> wrote: > On Mon, 2015-04-13 at 00:16 -0700, Florian Altvater wrote: > > > did this issue ever get resolved/answered? I would also be very > > interested in a solution/explanation of the behavior. > > The explanation is available in the part of code that perform the > convergence check on forces > > P. > > I also get relaxations where individual forces are higher than the > > threshold, without the line stating that "SCF correction compared to > > forces is large", in case that would be a reason here. Also happens in > > regular "relax" calculations. > > > > Thanks so much, > > Florian > > > > -- > > Florian Brown-Altvater > > PhD Candidate > > Neaton group > > UC Berkeley/LBNL > > > > Am 08.04.2015 um 12:07 schrieb Tianli Feng: > > > > > Dear All, > > > > > > > > > I would really appreciate if anyone can help to explain a output in > > > relaxing a structure. I used vc-relax to relax a lattice > > > with forc_conv_thr set as 1.0D-9. After 44 steps, the results > > > converge as following: > > > > > > > > > Forces acting on atoms (Ry/au): > > > > > > > > > atom 1 type 1 force = 0.00000638 0.00000000 > > > 0.00000092 > > > atom 2 type 1 force = 0.00000602 0.00000000 > > > 0.00000671 > > > atom 3 type 1 force = -0.00000074 0.00000000 > > > 0.00000243 > > > atom 4 type 1 force = 0.00000358 0.00000000 > > > -0.00000082 > > > atom 5 type 2 force = -0.00000821 0.00000000 > > > -0.00000732 > > > atom 6 type 2 force = -0.00000635 0.00000000 > > > -0.00000202 > > > atom 7 type 2 force = 0.00000337 0.00000000 > > > -0.00000058 > > > atom 8 type 2 force = -0.00000406 0.00000000 > > > 0.00000068 > > > > > > > > > Total force = 0.000018 Total SCF correction = > > > 0.000002 > > > SCF correction compared to forces is large: reduce conv_thr to > > > get better values > > > > > > > > > bfgs converged in 44 scf cycles and 43 bfgs steps > > > (criteria: energy < 1.0E-04, force < 1.0E-09, cell < > > > 5.0E-01) > > > > > > > > > The last line says the relaxation converges with force <1.0E-9, but > > > I saw the forces acting on each atom are not smaller than 1e-9. Does > > > anyone has experience on relaxing a lattice and know what is > > > happening? Many thanks!! > > > > > > > > > Sincerely, > > > Best wishes, > > > Tianli > > > ------------ > > > Tianli Feng > > > Mechanical Engineering, Purdue University > > > ---The truth is not what you see, but what it is. > > > > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > [email protected] > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > > 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 >
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