Re: [Wien] O2 in triplet state?

Dear Peter Sir, I followed your advice and tried to run O_atom in the orthorhombic large box (27, 28, 29 Bohr) with the same rmt 1.1  that I used for O2_mol with GGA and TETRA. In addition to the queries mentioned at the end of this email, I am mentioning main concern about what I did

Re: [Wien] About the second harmonic generation within wien2k

I believe NLO is Bernd Olejnik's personal code package (an extension package for WIEN2k).  You would have to contact Bernd to get it.  The email address to request it is on the first slide in: http://susi.theochem.tuwien.ac.at/events/ws2003/downloads/ws2003_olejnik.pdf However, I don't know

[Wien] About the second harmonic generation within wien2k

*Dear all,* *I am using wien version 17.1 to calculate the second harmonic generation (SHG) with the guidance of the 9th WIEN Workshop about **“NLO within WIEN2k” in 2003. I do not know how to use the “new” modules of nlo_core, nol_tet, and nlo_KK and not found these modules in the manual. I

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

Just a thought, maybe it doesn't help, but have you checked the :log file for which programs are involved in your calculation. Then, used that to check if there are differences in the code for those programs that could affect your calculation using the updates list on WIEN2k website:

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

1) Do "grep :MVORB *.scf", it is very possible to get fake convergence where the density is converged but the orbital potential is not. 2) Take the *converged* case run with 16.1, without changing anything except removing the case.bro* files, and run it with 17.1 3) Repeat this the other way

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

Dear Dr. Tran, Thanks. I checked the input files carefully and repeated both of them twice. I still obtained the same results. For all of them, the SCF convergence has been reached and there is no error observed. :DIS at the last iteration for wien17.1 is 0.38 and for wien16.1 is 0.000190.

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

Dear Prof. Blaha, Yes. I know the difference of 10 eV is unbelievable. I used the same struct file, k list, and coupling U. All the input files are the same. Only the difference is the different wien2k version. For wien2k16.1, the total energies for FM+U and AFM+U are -29235.40982268 and

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

Hi, As suggested by others, maybe you made a mistake with one of the calculations. Repeat the two FM+U calculations and check that all input file are the same and that the SCF convergence has been reached. Maybe one of the calculations was not converged at all? What about :DIS in case.scf? FT

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

Dear Dr. Tran, Thanks a lot for your reply. The magnetic moments for two calculations are also different. the one for wien16.1 is 0.32uB/Fe and the one for wien17.1 is 0.39uB/Fe. Best, K. Wang On Wed, Apr 25, 2018 at 12:05 PM, Kefeng wang wrote: > Dear all, > > I am using

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

25.04.2018 20:05, Kefeng wang wrote: the FM+U calculations for CoAs. It turns out that the difference of the total energy is about 10 eV. ... However,  the difference of the total energy of theAFM+U calculations for CoAs Wien16.1 and  Wien17.1 is almost zero. A bit unclear... Nevertheless,

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

Something must have been gone very wrong in the FM case. 10 eV is an enormous difference. Even the difference between magnetic states (FM,AFM) should be on the mRy level. Compare the energies of the AFM and FM calculations. They should be "similar" and then you know which of the FM