Re: [Wien] updated email for -SP+SO case

2017-10-21 Thread Dr. K. C. Bhamu
Thank you very much Gavin for detailed help. It is very helpful for us. Bhamu On Sun, Oct 22, 2017 at 3:59 AM, Gavin Abo wrote: > 1. Another user had to calculate plasma frequency for a half metallic [ > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07695.html > ]. So it is

Re: [Wien] updated email for -SP+SO case

2017-10-21 Thread Gavin Abo
1. Another user had to calculate plasma frequency for a half metallic [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07695.html ].  So it is likely that you need to do it to. 2. Yes, you must recompile the optic package after replacing joint.f because it is a Fortran source

Re: [Wien] updated email for -SP+SO case

2017-10-21 Thread Dr. K. C. Bhamu
Thank you very much Gavin for more clarification. Now I have few more queries, please see : For the -sp with -so, the spin orbit couples the spin up and dn together. So it seems that you can only get a single mixed metallic-semiconductor case as you have mentioned above. 1. As the system is hal

Re: [Wien] updated email for -SP+SO case

2017-10-21 Thread Gavin Abo
For my comments, see below. I got the point but I still have some doubts. My system is half metallic. For  -up it is metallic while for -dn channel it is a semiconductor. So in case of semiconductor, the value of tetra in case.in2/c could be same (TETRA    0.000 (GAUSS,ROOT,TEMP,TETRA

Re: [Wien] updated email for -SP+SO case

2017-10-20 Thread Dr. K. C. Bhamu
Dear Gavin, I got the point but I still have some doubts. My system is half metallic. For -up it is metallic while for -dn channel it is a semiconductor. So in case of semiconductor, the value of tetra in case.in2/c could be same (TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) while

Re: [Wien] updated email for -SP+SO case

2017-10-19 Thread Gavin Abo
See eval on page 135 in section "7.8.3 Input" of the WIEN2k 17.1 usersguide [1] where it states: "if efmod is set to TETRA, eval .ge. 100 specifies the use of the standard tetrahedron method instead of the modified one" If eval is 0.101, then it is less than 100.  Whereas, if eval is 101, th

Re: [Wien] updated email for -SP+SO case

2017-10-19 Thread Dr. K. C. Bhamu
Hello, Sorry for interrupting you. The last email was in the draft and sent by mistake. As I already know the solution of two queries among them. The updated query is: > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16510.html > > 2b) when you want mesh for optical calculatio