[Wien] partial DOS

2011-09-12 Thread Peter Blaha
When using the QTL-program, you can define your own coordinate system. Rotating x,y by 45 degrees does exactly what you want. Am 10.09.2011 05:14, schrieb Yundi Quan: Hi, All, When calculating partial DOS, usually px,py,pz, are used. Is it possible to use a new basis set like px+py, px-py

[Wien] orbital moment

2011-09-12 Thread tripurari sinha
Dear Prof. Blaha, ? I have calculated the spin-orbit effect with spin-polarized calculations for a tetragonal perovskite system?contains lanthanide. ? According to the userguide first I run simple scf cycle with spin-polarized condition then save the data and after that I include spin-orbit

[Wien] x xspec runtime error

2011-09-12 Thread Gerhard Fecher
Did you check how much data you have in case.dos1ev ? in the second line of that file you should find the number of dos data sets NENRG= 770 (number where youre case stopped with the error, indeed it may be different for other cases) this should be the same as the number of data in line 4 and

[Wien] orbital moment

2011-09-12 Thread Gerhard Fecher
did you ask in case.indm or case.indmc to calculate the orbital moment ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces

[Wien] orbital moment

2011-09-12 Thread Stefaan Cottenier
I have calculated the spin-orbit effect with spin-polarized calculations for a tetragonal perovskite system contains lanthanide. According to the userguide first I run simple scf cycle with spin-polarized condition then save the data and after that I include spin-orbit effect. The programme

[Wien] x xspec runtime error

2011-09-12 Thread Gavin Abo
Dr. Fecher, Yes, I did check how much data there was in the case.dos1ev. NENRG was 770, and there were 770 lines of data starting at line 4 and going until the end of the file. This is the same as you described. It also seems to me that there is no need to check the eof and to use your DO