Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical e2.dat

hi, can you run the regular siesta (compiled with gfortran) ? do you still get segfaults..if yes then your compilation may not be correct. s.auluck -- ... Prof. Sushil Auluck Phone:+91-512-6797092/6148

Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical e2.dat

: Sushil Auluck [EMAIL PROTECTED] To: SIESTA-L@listserv.uam.es Sent: Sunday, December 7, 2008 12:50:24 PM Subject: Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical e2.dat hi, can you run the regular siesta (compiled with gfortran) ? do you still get segfaults..if yes then your compilation

Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical e2.dat

] *To:* SIESTA-L@listserv.uam.es *Sent:* Sunday, December 7, 2008 12:50:24 PM *Subject:* Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical e2.dat hi, can you run the regular siesta (compiled with gfortran) ? do you still get segfaults..if yes then your compilation may not be correct

Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical e2.dat

Hi Catrina, The problem with your data file is that it has too many points. (The default limit is 10 000 points) I've edited the optical.f file to allow for 25000 points. you can compile it using gfortran -O4 optical.f -o optical the O4 makes the calculation much faster. The program should have

Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical e2.dat

hi, normally energy eigenvalues ( from linear methods) are supposed to be reliable to within 1 Ry of the fermi energy. so you would expect that e2 to be ok for up to 1 Ry. suppose you have 1000 energy eigenvalues in this range, then the spacing (dE) is about 2/1000 = 0.002 Ry. Broadening could