[SIESTA-L] Siesta 4.0.2 compilation error

2019-09-02 Por tôpico Prodyut Roy
Dear members and admin, I am trying to compile siesta-4.0.2 on centos-7.6 and while running the command *sh ../Src/obj_setup.sh* from Obj directory I am getting the following error: *At line 42 of file sh.f90 (unit = 1, file = '�"� ')* *Fortran runtime error: File 'sh.inp' does not exist* Can

Re: [SIESTA-L] << two different values for charge same output >>

2019-09-02 Por tôpico Nick Papior
Could you share your input fdf? And also which version of siesta you are using? Den søn. 1. sep. 2019 kl. 22.01 skrev I. Camps : > Hello SIESTers, > > I am trying to analyze the charge transfer when a metal is absorbed on a > surface. In order to do that, I calculated the charges using different

Re: [SIESTA-L] << two different values for charge same output >>

2019-09-02 Por tôpico berna uyanık
Dear Camps, The issue is not one of software related problems.Each methods have different poulation schemes. https://www.ncbi.nlm.nih.gov/pubmed/14648618 http://www.demon-software.com/public_html/support/htmlug/ug-node105.html Sincerely, Berna Uyanık I. Camps , 1 Eyl 2019 Paz, 23:00 tarihinde

[SIESTA-L] Siesta 4.0.2 compilation error

2019-09-02 Por tôpico Prodyut Roy
Dear members and admin, I am trying to compile siesta-4.0.2 on centos-7.6 and while running the command sh ../Srcobj_setup.sh I am getting the following error: At line 42 of file sh.f90 (unit = 1, file = '�"� ') Fortran runtime error: File 'sh.inp' does not exist can anyone help me to get rid of