[Wien] Convergence problem within the method GGA+U

2016-12-22 Thread Abderrahmane Reggad
Dear wien2k users To determine to magnetic ground state among three states , I have made three calculations for each state . The problem encontred is to get the convergence for all the case even with the increade of k points number and the energy convergence criteria. I have joined the SCF

Re: [Wien] Energy for optical.properties

2016-12-22 Thread Karel Vyborny
Dear ben amara imen, my amateur opinion is that you should be very careful even when using calculated optical response for energies beyond 10 eV. Bands higher than several eV above the Fermi level lie in continuum. Best regards, KV --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i.

Re: [Wien] Convergence problem within the method GGA+U

2016-12-22 Thread Abderrahmane Reggad
Hello again I have deleted the following option of charge extrapolation because with it the convergence was worst clmextrapol_lapw if (-e NiS-afmI-optV_U0-ec1.clmup && ! -z NiS-afmI-optV_U0-ec1.clmup) then clmextrapol_lapw -up clmextrapol_lapw -dn endif Best regards --

Re: [Wien] Convergence problem within the method GGA+U

2016-12-22 Thread Fecher, Gerhard
what is your problem ? your file tells that all cases are converged within about 10 cycles and in non of the cases the number of scf cycles was exhausted. where are those seven numbers coming from, I do not remember that Wien2k has such an output and a last time, without knowing your input no

Re: [Wien] Convergence problem within the method GGA+U

2016-12-22 Thread Abderrahmane Reggad
Hello again When you choose a convergence criterion for energy equal to 0.1 , do you think it's normal that the scf cycle stops arbitrarily ; onetime stops when dE= 0.59 and another time stops when dE= 0.23 and so on. I didn't see such a situation in the previous versions Best

Re: [Wien] Convergence problem within the method GGA+U

2016-12-22 Thread Fecher, Gerhard
why ? how ? for what ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and

Re: [Wien] Convergence problem within the method GGA+U

2016-12-22 Thread Fecher, Gerhard
I was just in a hurry, to be more precise, why did you delete those lines ? How did they influence the convergence ? what other lines did you change in the script ? To just delete those lines does not make sense Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think

Re: [Wien] Convergence problem within the method GGA+U

2016-12-22 Thread Fecher, Gerhard
I think you got that completely wrong the criterion means that the scf cycle stops when the values are better than those given in ec and /or cc it can never stop precisely at the number you give However, you never told which values you gave and which ones were reached, so what ? Ciao Gerhard

Re: [Wien] w2w compilation problem during siteconfig

2016-12-22 Thread Fecher, Gerhard
Hallo Elias, thanks for the answers. Meanwhile I checked, the error does not appear with GNU make 4.0 seems we should update our Cluster a little bit, I have to check which of our Computers are affected. Personally I like more to tell make which files I like to have compiled instead of using

Re: [Wien] Convergence problem within the method GGA+U

2016-12-22 Thread Abderrahmane Reggad
Thank you Prof Blaha for your answer 1- "From the file on the web, you cannot determine the final convergence" I haven't been knowing that before and thanks before for this information and I realize that's the source of confusion. 2- "The numbers you quote are for the last but one iteration,

Re: [Wien] Convergence problem within the method GGA+U

2016-12-22 Thread Abderrahmane Reggad
Thanks again Dr Fecher for your answers - it can never stop precisely at the number you give That's what happened in my case but according to the statement of Prof Blaha we can't refer to the web screen printing and we have to check the case.daytime during every cycle Best regards -- Mr:

[Wien] Energy for optical.properties

2016-12-22 Thread ben amara imen
Hi Im calculating the dielectric function and Eloss in [0-15 eV] using wien2k My question is : can I extend my calculation to 30 eV ? And how ? Thanks in advance ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at