Re: [Wien] dstart_mpi error

As the error message says, one possible cause is the connection being blocked by a firewall. Another possible cause is a ssh passwordless access problem: https://stackoverflow.com/questions/19565795/unable-to-execute-mpich2-on-multiple-machines-on-ubuntu-12-04-hydu-sock-connect Yet, another

Re: [Wien] optics program for DFT+eece calculation

Thank you very much, Blaha. It is helpful for me. I have another question. How to plot the Fermi surface of DFT+eece result? For with SOC, outputso file should be changed to output1up file. For DFT+eece, is there any file to change the file name? Thanks, Myung-Chul >You should

[Wien] dstart_mpi error

Dear wien2k users: Using the folowing machines files : lapw0:master:12 dstart:master:12 1:master:12 1:node1:12 1:node2:12 .. the calculation works very well, but using the following machines file: lapw0:master:12 node1:12 node2:12 dstart:master:12 node1:12 node2:12 1:master:12 1:node1:12

Re: [Wien] Problem with XCrySDen for Electron Desity plot (Wien2k_18)

* Dr. K. Balamurugan [2018-07-18 15:27:07 +0530]: > Dear Wien2k Developers and Users, > > I could get Electron Density (ED) maps using w2web; but, while I tried to do > the same using XCrySDen, I got the following issue allowing me not get a ED > map. > Dr, Balamurugan, Please, check critic2

Re: [Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

1) As was mentioned before, check how an scf cycle is performed: cat :log You see all commands issued in this directory and you should see, that only the lapwso, lapw2 and mixer steps have a -orb option, but not lapw1. In a SO calculation we apply -orb ONLY to the lapwso step, not to

[Wien] Problem with XCrySDen for Electron Desity plot (Wien2k_18)

Dear Wien2k Developers and Users, I could get Electron Density (ED) maps using w2web; but, while I tried to do the same using XCrySDen, I got the following issue allowing me not get a ED map. can't use non-numeric floating-point

[Wien] DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

Dear Prof. Laurence, Thanks for the reply. Yes I had used "orb" in both x lapw1 -band -up/dn. I used the command as suggested by you but I have one query as to whether I should combine SO and U for spaghetti or not? x lapw1 -band -up x lapw1 -band -dn x lapwso -orb -up x spaghetti -up -orb -so

Re: [Wien] Fwd: DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

I am pretty certain that you have done this wrong, double counting the +U. Unless something has changed, the default is to combine the +U with SOC via x lapwso -orb, no "-orb" in lapw1. Check how this was done for the scf iteration (in :log). _ Professor Laurence Marks "Research is to see

[Wien] Fwd: DOS and Bandstructure not matching for nonmagnetic GGA+U+SOC calculations

Dear All, I have performed non magnetic GGA+U+SOC calculations with U =6ev. In the DOS plots in the region between 0 and -1 eV there are three very sharp DOS peaks in both spin up and spin down regions because of the contribution of Rare earth 4f state. But when I compare the DOS plots with the