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 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914 IndiaE-mail:[EMAIL PROTECTED] FB 480 or 378 [EMAIL PROTECTED] http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html ...
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: 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 may not be correct. s.auluck -- ... Prof. Sushil Auluck Phone:+91-512-6797092/6148 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914 India E-mail:[EMAIL PROTECTED] FB 480 or 378 [EMAIL PROTECTED] http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html
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 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:* 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 may not be correct. s.auluck -- ... Prof. Sushil Auluck Phone:+91-512-6797092/6148 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914India E-mail:[EMAIL PROTECTED] FB 480 or 378 [EMAIL PROTECTED] http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html ...
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 stopped with an error saying Too many points but this doesn't always work I'll email the result to you personally because I don't think the list accepts attachments that are very big. Cheers, Marty 2008/12/8 catrina desport [EMAIL PROTECTED] Hello Marty, Thank you for helping me. I didn't find Nan's in e2.file, you can see it in the enclosed. I would be thankful to see what is going wrong. Regards, Catrina -- ** optical.tar.gz Description: GNU Zip compressed data
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 be 0.004 or even larger. experiments normally have an accuracy of about 0.05 eV which is 0.004 Ry...these are rough estimates. s.auluck -- ... Prof. Sushil Auluck Phone:+91-512-6797092/6148 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914 IndiaE-mail:[EMAIL PROTECTED] FB 480 or 378 [EMAIL PROTECTED] http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html ...
