Dear Gao Min and SIESTA USER I also encounter a problem when using the program shared by Martin Zoloff (diff_rho_eng.f). The erro information is following: At line 47 of file diff_rho_eng.f Fortran runtime error: Invalid argument I am sure that I have used the same calculation parameters for whole and fragment system. I don't know what is the reason for failling to get charge density difference. Could you please share with us the detailed steps to get the difference or some other hints? Thank you very much!
Best regards Liangzhi Kou > Dear Zhenyu > > I did not met the problem you mentioned. > Did you check your coordinate? > I use the same parameter for calculation and the fragment's coordinate is > almost same with your whole system and use the whole.XV for your diff.RHO > I hope it can help > Regards, > Gao Min > > Dear Martin, Thank you very much for sharing the code. However, I face a problem when I use the program " in line 51 of diff_rho_eng.f, runtime error: invalid argument". I am sure I used the same mesh cutoff and lattice constant. Could you please give some hint to solve this problem? Thank you very much. Cheers, Zhen Zhu Department of Physics, Michigant State University On 2011-2-18 8:27, Martin Zoloff wrote: > Dear Gao Min, > Here I attach a simple fortran code to perform electronic density difference > between a system composed of two fragments (A-B) and its components (A and > B). To work properly the RHO files should be written with the exact same > amount of points (control this with mesh cutoff and cell size). Hope it > results of any use! > Regards, > Martin.- > > 2011/2/16 Fen Hong <[email protected]> > > > Dear Prof Postnikov， Martin, Herbert > Thank you very much. > I thought that the tools of siesta is same with gview, everything can be > done directly. > I think there is another way to plot charge by denchar, I am checking it, > and show the result after. > Thank you very much again > I will be very appreciated that Martin Zoloff you can send your own code > after translation. I will compare these results and paste them here > > Best regards > Gao Min > > > > > -- > Universidad Nacional de Córdoba > Facultad de Ciencias Químicas > Departamento de Matemática y Física > Edificio Integrador - Subsuelo > Ciudad Universitaria > X5000HUA - Córdoba > Argentina > > Tel/Fax. +54 351 434-4972
