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

To respected siesta users, when I run input using ./input SysLabel.EPSIMG and then I write ./optical without the arrow, still the segmentation fault occurs ?!?! What is the reason? Regards, Catrina From: Marty Blaber [EMAIL PROTECTED] To:

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

Hello, can you run the regular siesta (compiled with gfortran) ? yes I can. I also do not receive segfaults while I compile other .f files in utility, this has occured only for optical what should I change in it to get the run? Regards, Catrina From:

Re: [SIESTA-L] [SUSPECTED-SPAM] [SIESTA-L] Question about polarization

Dr. Auluck, Thanks a lot for your response. With this methodology, I end up getting a value of the order of 7 C/m^2 (as opposed to reported value of 1.29 C/m^2). So, I have been wondering about the sources of errors in my input file. A sample is copied at the end of this mail. I studied the

Re: [SIESTA-L] correct optical calculation

Hi Julie, The scissor operator moves all the eigenvalues above the fermi energy (chemical potential) up by the value you specify, this is to compensate for the underestimation of the band gap. Usually you just choose it so that you're band gap matches experiment. The Broadening parameter

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

Hi Catrina, Do you have any strange numbers in e2.dat are there any NaN's or anything? These should give you an error, but may cause seg fault. Worst case scenario, could you post the e2.dat here. Cheers, Marty 2008/12/7 catrina desport [EMAIL PROTECTED] Hello, can you run the regular

Re: [SIESTA-L] correct optical calculation

Dear Marty, Happy to receive your guide. I have put broadening of 0.2 eV, since when I consider smaller amounts, the imaginary part of dielectric function goes to have alot of ups and downs which changes the results I expect. Should I again try to cgange it to smaller amounts? Also, for 2D

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