Hi Ari, My mistake, it supposed to be PBE.
Thanks, Rolly -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Ari P Seitsonen Sent: 2015年12月7日 23:42 To: PWSCF Forum Subject: Re: [Pw_forum] Structural optimization of Biotin molecule Dear Rolly, You could try using other pseudo potentials: The HGH ones indeed require ecutwfc > 100 Ry, in particular the oxygen. I guess that the input_dft = 'LDA' was only for a test, right? Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 On Mon, 7 Dec 2015, Rolly Ng wrote: > > Dear QE developers and users, > > > > I am trying to run a “relax” structural optimization of the Biotin > molecule on QE-5.2.0, the default nstep=50 does complete but I made a > few observations on the output file. > > > > (1) “Check: negative starting charge= -0.823869” Is this quite large > since I have only 90 electrons? Is it expected to be 0.001*90=0.009 or > less according to the FAQ. > http://www.quantum-espresso.org/faq/self-consistency/#6.12 > > (2) It ends by the maximum number of steps reached. Is this normal to > end BFGS geometry optimization? > > “energy old = -277.9634535886 Ry > > energy new = -277.9645708192 Ry > > CASE: energy _new < energy _old > > new trust radius = 0.1278123491 bohr > > The maximum number of steps has been reached. > > End of BFGS Geometry Optimization” > > (3) I have increased the nstep=100 and 1000, It only takes long to > end the job but still ended by maximum number of steps reached. Which > is very strange. > > (4) I have tried to increase ecutwfc=200.0d0, ecutrho=800.0d0, then > the negative starting charge becomes much smaller to -0.000171 > > (5) How can I speed up this task? > > > > Please take a look at the input file as attached. Any comment are welcome. > > > > Thanks, > > Rolly > > > _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
