[Wien] (no subject)

2016-06-22 Thread Jyoti Krishna
Hello Prof. Blaha , Could you please suggest me that in Wien2k, how can I get Fermi surface plot in Xcrysden by taking spin-orbit (SO) and ORB into consideration? As read from the previous archives, I had done Fermi surface plot for GGA+U+SO by first doing cp case.outputso case.output1 . But,

Re: [Wien] DFTD3 h-BN testing

2016-06-22 Thread tran
Hi, The intralayer lattice constant was kept fixed at about a=2.503 Angstrom (it would not really make sense to fix the volume for such a plot). The interlayer distance corresponds to half of the lattice constant c. I attached the struct file of hBN that I used. F. Tran On Tuesday 2016-06-21

Re: [Wien] optic-tetra value

2016-06-22 Thread Peter Blaha
It will not matter too much, but in principle for metals and half-metals 101 is more "save", because with the Blöchl-correction "negative occupation numbers" could occur, leading to a "negative eps-2". On 06/22/2016 12:34 PM, emami seyyed amir abbas wrote: Dear users. I am trying to obtain

[Wien] optic-tetra value

2016-06-22 Thread emami seyyed amir abbas
Dear users. I am trying to obtain optical properties of a half-metal compound. As i know for metallic systems we should put tetra/with value=101. But in half-metal systems one spin channel has metallic behavior and other has insulator or semiconductor behavior. Accordingly, which value

Re: [Wien] Reg: Calculation of McMillan-Hopfield parameter

2016-06-22 Thread Peter Blaha
No, it is not "printed". But all the required quantities can be derived from a band structure calculation and the rigid-muffin-tin approx. On 06/22/2016 05:53 AM, Peram sreenivasa reddy wrote: Dear WIEN2k, Is it possible to calculate McMillan-Hopfield parameter directly with WIEN2k, which

Re: [Wien] Reg: Calculation of McMillan-Hopfield parameter

2016-06-22 Thread Peram sreenivasa reddy
Dear Blaha sir, Thank you very much for your replay. Here the problem comes in the calculation of , square of the electron-phonon matrix averaged over the Fermi surface. Here my questions are: 1. To get alone value do we need to use the rigid muffin-tin approximation(RMTA)? 2. Is

Re: [Wien] Running parallel job with Slurm+intel mpi

2016-06-22 Thread Gavin Abo
SIGSEGV errors can be not easy to solve, because they can have many possible causes: http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/ However, maybe the cause is the same as a similar