Robert D. Nielsen

Hi Kay, Thanks for the help. I am trying to set the q-spiral in the y-direction with moment in the x-direction to calculate Heisenberg exchange. How does the ngridq work with spin-spirals? I looked at the example and manual but was a bit confused. What would be the actual q-vectors calculated with tasks 350 ngridq 0 2 0 Does it set equivalent points between the FM and AFM (q=0 and q=0.5)? Thanks you, Robert D. Nielsen

Hi Kay and Andrew, Thank you for the responses, they have helped exceptionally. I have managed to get the system to converge to the proper magnetic moments. Now I am using it as a collinear starting state for a spin-spiral run. I have tried with both highq and the other suggestions but the spin-spiral doesn't want to play nice. Here is my elk.in: ! EuO - LDA+U ! Surface - Eu Termination nwrite 1 tasks 0 !highq ! .true. gmaxvr 17 rgkmax 8.0 msmooth 4 isgkmax -2 lradstp 1 epspot 3.674932525e-8 epsengy...

Hi Kay and Andrew, Thank you for the responses, they have helped exceptionally. I have managed to get the system to converge to the proper magnetic moments. Now I am using it as a collinear starting state for a spin-spiral run. I have tried with both highq and the other suggestions but the spin-spiral doesn't want to play nice. Here is my elk.in: ! EuO - LDA+U ! Surface - Eu Termination nwrite 1 tasks 0 !highq ! .true. gmaxvr 17 rgkmax 8.0 msmooth 4 isgkmax -2 lradstp 1 epspot 3.674932525e-8 epsengy...

Hey Jon, That did the trick! Thank you. I was wondering if you could help with the parallelism a bit. I have an 80 core server and I am trying to maximize it's usage but am confused on the nesting aspect of elk. Is there a source for me to read more about this? -Robert

Hi Jon, Thank you for the suggestion. When I try to run 7.1.14 I run into a segmentation fault. When I run the code for bulk systems it works fine. Any ideas? Any help is much appreciated. -Robert

Hi Andrew, I have been trying various settings with your suggestions but nothing seems to converge. I seem to be observing charge sloshing and the moments of the ions don't converge properly. Here is my elk.in: ! EuO - LDA+U ! Surface - Eu Termination !maxthd ! 72 ! !maxthdmkl ! 18 tasks 0 nwrite 1 !highq ! .true. gmaxvr 15 rgkmax 8 msmooth 4 lradstp 2 lmaxapw 14 lmaxo 14 lmaxi 0 epspot 3.674932525e-8 epsengy 3.674932525e-7 maxscl 128 beta0 0.01 autolinengy .true. swidth 0.01 spinpol .true. spinorb...

Hi Andrew, I have been trying various settings with your suggestions but nothing seems to converge. I seem to be observing charge sloshing and the moments of the ions don't converge properly. Here is my elk.in: ! EuO - LDA+U ! Surface - Eu Termination !maxthd ! 72 ! !maxthdmkl ! 18 tasks 0 nwrite 1 !highq ! .true. gmaxvr 15 rgkmax 8 msmooth 4 lradstp 2 lmaxapw 14 lmaxo 14 lmaxi 0 epspot 3.674932525e-8 epsengy 3.674932525e-7 maxscl 128 beta0 0.01 autolinengy .true. swidth 0.01 spinpol .true. spinorb...

Hey Andrew, I've been attempting to converge a setup utilizing FSM both from scratch and and with a pre-converged result and am running into problems. At some point during convergence the energy ends up swinging wildly away from convergence. Here is the elk.in I am using currently. ! EuO - Geometry Optimization ! Surface - Eu Termination maxthd 72 tasks 0 nwrite 1 highq .true. !lmaxapw ! 14 ! !lmaxo ! 14 ! !lmaxi ! 0 ! !nempty ! 64 ! !epspot ! 1.0e-8 ! !epsengy ! 1.0e-7 maxscl 666 beta0 0.01 betamax...