Re: [SIESTA-L] the SC problem

Dear Andrei Postnikov number 2: You may know that one of the SIESTA core members name is exactly Andrei Postnikov., such as yours. So we have been a bit confused sometimes about your questions thinking it was him. May I kindly ask you to change your signature name if possible? You may for examp

Re: [SIESTA-L] the SC problem

mixing? Thanks Burak - Original Message - From: Postnikov Andrei Date: Friday, June 25, 2010 2:19 pm Subject: [SIESTA-L] the SC problem To: siesta-l@uam.es > Dear All, > >In my SC calculation, there are always many sc steps like these: > > siesta: 34-3416.064

Re: [SIESTA-L] the SC problem

Hi,Ravi Thanks! Postnikov 2010/6/25 Ravi Agrawal > Hi Postnikov, > > It is probably because your tolerance is too tight (i.e. 1d-5). Try > changing it to 1d-4 and you should see faster convergence and your > calculation should proceed to next step. > > Regards, > Ravi > > On Thu, Jun 2

Re: [SIESTA-L] the SC problem

Hi Postnikov, It is probably because your tolerance is too tight (i.e. 1d-5). Try changing it to 1d-4 and you should see faster convergence and your calculation should proceed to next step. Regards, Ravi On Thu, Jun 24, 2010 at 11:17 PM, Postnikov Andrei wrote: > Dear All, > >    In my SC calcu

[SIESTA-L] the SC problem

Dear All, In my SC calculation, there are always many sc steps like these: siesta: 34-3416.0640-3416.0639-3416.0958 0. -3.9995 siesta: 35-3416.0640-3416.0639-3416.0958 0. -3.9995 siesta: 36-3416.0640-3416.0639-3416.0958 0. -3.9995 siesta