Dear Zhang thank you very much for your help, you suggest to use large memory or reduce the k points. yes this a good solution when the used memory is less than what will be needed in optical calculations. however, i have sufficient memory in my computer to do this calculations and i will add that i have performed in last optical calculation with the same system size by using 5x5x5 kgrid . in the same time, i have used the siesta code (3.2 version ) to run LDA and GGA calculation and i have used the same k grid without any problem. the other solution which is k grid size reducing is not appropriate since the optical calculation need a dense K grid to get best results. so i think that it exist some other problem thank you and if any one have a suggestion please let me know best regards
2015-01-26 13:27 GMT+01:00 Guangping Zhang <[email protected]>: > Tryto use computers with large memory. Optical calculation needs much more > memory than scf. Or reduce the k size for optical calculation. > This would most solve your problem. > > > > -------- 原始邮件 -------- > 发件人：ali lahmer <[email protected]> > 时间：周一 1月26日 12:46 > 收件人：[email protected] > 主题：[SIESTA-L] LDAU calculation run with problem > > >Dear siesta user's > >i would calculate the optical properties of ZnO using LDAU method. for > this > >reason i have instaled the siesta ldau 308 version under cygwin and linux. > >i have tried to run the optical prroperties of the unitcell ZnO. > >the optical properties was calculated in normal manner with 3x3x3 optical > >kgrid > >however, when i tried to use more dense kgrid (4x4x4 or 5x5x5) the code > run > >in scf part only and don't calculate the optical properties with the next > >error message: > > > >$ /home/ldau/Obj/siesta <ZnO.fdf> ZnO.out > > > >Program received signal SIGABRT: Process abort signal. > > > >Backtrace for this error: > >#0 0x55416812 > >#1 0x55496EEB > >#2 0x6103048D > >Aborted (core dumped) > > > >please if any one have a suggestion or a solution let me know > >best regards > > > >M Lahmer > >Department of physics > >university of boumerdes > >algeria >
