Re: [Wien] Optimisation 4D

You must enter a proper value. Do it again. => As the program tells you, you need to enter a proper value (such as 15, 81 or 256) in the box to the left of "specify the % change" in w2web. On 5/21/2016 1:19 PM, ADIL ES-SMAIRI wrote: Dear,all users of wien2k when i run the optimisation 4D it

[Wien] Optimisation 4D

Dear,all users of wien2k when i run the optimisation 4D it gives a erreur number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4) You must enter a proper value. Do it again. number of structures: 15, 81 (3x3x3x3), 256 (4x4x4x4) You must enter a proper value. Do it again. number of structures:

[Wien] imaginary dielectric function

Hi, Using Wien2k , I have calculate the imaginary part of dielectric function (epsilon2) as function of photon energy. I have two questions: : 1) How I can know at which high point symmetry , the epsilon2 is calculated 2 ) I need to calculate , with wien2k, the imaginary part of dielectric

Re: [Wien] DOS plots for fixed spin moment LDA+U calculations

In a normal runsp calculation, the sequence of program steps is: x lapw1 -up # creates vectorup and energyup x lapw1 -dn # vectordn energydn x lapw2 -up # calculates EF from energy up/dn and clmvalup x lapw2 -dn # clmvaldn After an

Re: [Wien] fold2Bloch installation problem.

Got it, Oleg. Thank you very much. Could successfully get the Tutorial_1 plots as suggested in the newly modified tutorial page. Will try now with my own calculations. Best regards Sanjeev Dr. Sanjeev Kumar Srivastava Associate

Re: [Wien] gather_energy.pl related issue

Yes, It is empty after running gather_energy.pl. How to combine two *.energy_1(_2) files? Kind regards Bhamu On Sat, May 21, 2016 at 11:04 AM, Gavin Abo wrote: > The script gather_energy.pl is coded to combine parallel files with > numbers from 1-9 and from 10-99. > >