[Wien] Regarding mBJ- GGA calculation
Dear WIEN2k users I am using WIEN2k 13.1 version. I have some doubts regarding mBJ- GGA calculation. (i) If we include SOC for a well converged cubic system, mBJ-GGA fails towards convergence. A crash is seen in the second iteration in the LAPW0 part. However, for simple GGA it worked fine with the prescription runsp -s lapw1 .I am aware of the problem being posted on the mailing list, but couldnt find it of much help. (ii) what would be the difference in the following 2 calculations (a) first GGA is done, then mBJ followed by SOC (b) first GGA done, then SOC and then followed by mBJ do we expect similar results in total energy, magnetic moments, band structure etc etc in these two calculations? Thanking you ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Regarding mBJ- GGA calculation
Dear WIEN2k users I am using WIEN2k 13.1 version. I have some doubts regarding mBJ- GGA calculation. (i) If we include SOC for a well converged cubic system, mBJ-GGA fails towards convergence. A crash is seen in the second iteration in the LAPW0 part. However, for simple GGA it worked fine with the prescription runsp -s lapw1 .I am aware of the problem being posted on the mailing list, but couldnt find it of much help. (ii) what would be the difference in the following 2 calculations (a) first GGA is done, then mBJ followed by SOC (b) first GGA done, then SOC and then followed by mBJ do we expect similar results in total energy, magnetic moments, band structure etc etc in these two calculations? Thanking you ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Regarding mBJ- GGA calculation
lo que pasa es que mandaste en doble página y yo solo veía la izquierda. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: domingo, 14 de junio de 2015 10:57 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Regarding mBJ- GGA calculation mBJ is a potential and not a functional, so it is very clumsy; Ef has to be in the gap, and you cannot make any changes; If you run without mBJ runsp -so -orb then in the mBJ run you have to run the same runsp -so -orb and for example you cannot change the Hubbard U value When I say clumsy I mean that as far as you obey these conditions it gives good results De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Vijeta Singh vijetasing...@gmail.com Enviado: domingo, 14 de junio de 2015 07:43 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] Regarding mBJ- GGA calculation Dear WIEN2k users I am using WIEN2k 13.1 version. I have some doubts regarding mBJ- GGA calculation. (i) If we include SOC for a well converged cubic system, mBJ-GGA fails towards convergence. A crash is seen in the second iteration in the LAPW0 part. However, for simple GGA it worked fine with the prescription runsp -s lapw1 .I am aware of the problem being posted on the mailing list, but couldnt find it of much help. (ii) what would be the difference in the following 2 calculations (a) first GGA is done, then mBJ followed by SOC (b) first GGA done, then SOC and then followed by mBJ do we expect similar results in total energy, magnetic moments, band structure etc etc in these two calculations? Thanking you ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Regarding mBJ- GGA calculation
mBJ is a potential and not a functional, so it is very clumsy; Ef has to be in the gap, and you cannot make any changes; If you run without mBJ runsp -so -orb then in the mBJ run you have to run the same runsp -so -orb and for example you cannot change the Hubbard U value When I say clumsy I mean that as far as you obey these conditions it gives good results De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Vijeta Singh vijetasing...@gmail.com Enviado: domingo, 14 de junio de 2015 07:43 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] Regarding mBJ- GGA calculation Dear WIEN2k users I am using WIEN2k 13.1 version. I have some doubts regarding mBJ- GGA calculation. (i) If we include SOC for a well converged cubic system, mBJ-GGA fails towards convergence. A crash is seen in the second iteration in the LAPW0 part. However, for simple GGA it worked fine with the prescription runsp -s lapw1 .I am aware of the problem being posted on the mailing list, but couldnt find it of much help. (ii) what would be the difference in the following 2 calculations (a) first GGA is done, then mBJ followed by SOC (b) first GGA done, then SOC and then followed by mBJ do we expect similar results in total energy, magnetic moments, band structure etc etc in these two calculations? Thanking you ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html