[Wien] Initialization with spin-orbit

Dear Wien2k users, I am having trouble with initializing a job with initso. I am doing a substitutional magnetic impurity calculation in a surface supercell (only 2 symmetry operations). After I relaxed the surface, I did an SCF calculation (more accurate) without spin-orbit which is

[Wien] Basic question about DOS of onsite-hybrid functional calculation

Hi, all: I have a basic question on the DOS calculation of onsite-hybrid functional (ONF) calculation. When I check the UG, I can’t find any notes about the DOS plotting of ONF, so I assume the program flow is the same in ONF as normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But

Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

Did you fully converge the calculation or just do one iteration? You have to fully converge. Also, what does "grep :MV case.scf | tail" give? On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao wrote: > Hi, all: > > I have a basic question on the DOS calculation of onsite-hybrid

Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

Hi, Prof. Laurence: This result is converged to large extent with respect to force, charge and energy. The forces on individual atoms are all below 0.5 and the total force in z is 3.5, which is the direction without symmetry. The :MV flag gives the following information: :MVORD NDM 100 L1

Re: [Wien] wien2k workshop 2016

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Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

That looks converged. Are you using -so, or is the orbital potential being applied in lapw1? (Look for lapw1 -up -orb lines in :log). On Tue, Jan 26, 2016 at 11:43 AM, Hu, Wenhao wrote: > Hi, Prof. Laurence: > > This result is converged to large extent with respect to

Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

Hi, Prof. Laurence: No, I don’t include the SO effect. The orbital potential is applied in lapw1. Basically, I’m using the -eece flag of runs_lapw. The program flow is as follows: > (runeece_lapw) options: -p Sun Jan 24 14:24:18 CST 2016> (x) lapwdm -up -p -c Sun Jan 24 14:24:40 CST 2016>

Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

Hi, Prof. Laurence: By following your suggestion, It seems that everything is normal except for the case.in2eece file. My case.in2eece is as follows: TOT EECE (TOT,FOR,QTL,EFG,FERMI) -12.0 52.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL

Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

Caveat: you have to modify case.in2, not case.in2eece. Add a few spaces (2-3) before the 452, and then do runeece -p as this just does the part where case.in2eece is created. On Tue, Jan 26, 2016 at 2:51 PM, Hu, Wenhao wrote: > Hi, Prof. Laurence: > > By following your

Re: [Wien] Initialization with spin-orbit

Not exactly sure what can cause the problem. Please search the mailing list, there was some time ago a patch for symmetso. From your description of the problem (optimized/non-optimized structure) it could be a symmetry problem, i.e. during optimization (hexagonal case ???) the symmetry of