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Band Dispersion Problem Date: 2015/04/18 01:24 Name: Khalid Ibne Masood Dear All, I have calculated the band structure of Diamond as is given Cdia.dat in the work directory, and followed the steps given in the manual, but the band diagram is not like the one given in the manual. I cannot attach the band diagram with this thread, but it is not like the band gap of diamond at all, rather it looks like a conductor. I am using openmx 3.7 with ICC. Would anyone help me regarding this? Thanks in advance

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Re: Band Dispersion Problem ( No.1 ) Date: 2015/04/23 22:34 Name: PR Hi, Have you tested your compilation before using it to simulate the band diagram? I suggest you to perform an automatic running test and be sure that your compilation is OK you can find how to do it using the link below: http://www.openmx-square.org/openmx_man3.7/node17.html When you run this automatic run you may check the 'runtest.result' to be sure there is no problem with your compiled version before using it. Regards, PR Re: Band Dispersion Problem ( No.2 ) Date: 2015/04/25 19:00 Name: Khalid Ibne Masood Dear Sir, Thank you very much for your reply. I have run the test, and the runtest.result is here: 1 input_example/Benzene.dat Elapsed time(s)= 18.44 diff Utot= 0.000000000000 diff Force= 0.000000000001 2 input_example/C60.dat Elapsed time(s)= 122.21 diff Utot= 0.000000001595 diff Force= 0.000000000893 3 input_example/CO.dat Elapsed time(s)= 58.38 diff Utot= 0.000000000269 diff Force= 0.000000000539 4 input_example/Cr2.dat Elapsed time(s)= 35.91 diff Utot= 0.000000000002 diff Force= 0.000000000160 5 input_example/Crys-MnO.dat Elapsed time(s)= 122.14 diff Utot= 0.000000000001 diff Force= 0.000000000193 6 input_example/GaAs.dat Elapsed time(s)= 150.97 diff Utot=28.266151861851 diff Force= 0.000461145734 7 input_example/Glycine.dat Elapsed time(s)= 27.59 diff Utot= 0.000000000001 diff Force= 0.000000000000 8 input_example/Graphite4.dat Elapsed time(s)= 17.87 diff Utot= 0.000000000000 diff Force= 0.000000000000 9 input_example/H2O-EF.dat Elapsed time(s)= 20.59 diff Utot= 0.000000000002 diff Force= 0.000000045925 10 input_example/H2O.dat Elapsed time(s)= 14.35 diff Utot= 0.000000000048 diff Force= 0.000000020377 11 input_example/HMn.dat Elapsed time(s)= 73.41 diff Utot= 0.000000000001 diff Force= 0.000000000001 12 input_example/Methane.dat Elapsed time(s)= 11.26 diff Utot= 0.000000000000 diff Force= 0.000000002750 13 input_example/Mol_MnO.dat Elapsed time(s)= 52.91 diff Utot= 0.000000000006 diff Force= 0.000000000052 14 input_example/Ndia2.dat Elapsed time(s)= 17.32 diff Utot= 0.000000000000 diff Force= 0.000000000000 Total elapsed time (s) 743.36 It seems that the input example GaAs.dat didn't completed well. I have increased the max.iter to 150, yet the result is same. Now Sir, please tell me, what should I do now ? Thank you Khalid Ibne Masood Re: Band Dispersion Problem ( No.3 ) Date: 2015/04/25 22:45 Name: PR Hi, As you can see from the input of the GaAs.dat, the Band.dispersion keyword is on and from the test result you see that your compiled version do not work well for this example, so there is no wonder why you do not get the correct band structure of Diamond as you stated in your first question. I think you need to compile your code again with different compilation settings, you may find some useful data at this link: http://www.openmx-square.org/tech_notes/OpenMX-Compile.pdf I suggest to run the automatic tests after your compilation to be sure that your compiled version has no problem before using it for your calculations. Regards, PR

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