Re: [Wien] (no subject)

2018-05-11 Thread sandeep arora
That's due to nearest neighbour distance is less than the sum of rmt's in structure, so reduce them. Sandeep Kumar From: Arvind Kumararvindku...@arsd.du.ac.in Sent:Sat, 12 May 2018 09:19:15 +0530 To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] (no subject) Dear Prof. Blaha and Wien2k

[Wien] (no subject)

2018-05-11 Thread Arvind Kumar
Dear Prof. Blaha and Wien2k users, I am trying to run scf on DyInZn and other related compounds but it shows error during run scf *> stop error * *LOPW error* *LAPW0 END* *hup: Command not found* I am running these calculation by Wien2k 16.1 version compiled in HP laptop

[Wien] (no subject)

2018-05-11 Thread Arvind Kumar
Dear Prof. Blaha and Wien2k users, I am trying to run volume optimization calculation on Gd2Cu2In and other related compounds but it shows error during run scf *ERROR status in Gd2Cu2In_vol_ -10.0* *> stop error * *NN Error* *LAPW0 END* *hup: Command not found* I am

Re: [Wien] Hund's Exchange parameter (J)

2018-05-11 Thread Wien2k User
Thank you very much 2018-05-11 16:09 GMT+02:00 Wien2k User : > Dear Prof. P. BLAHA and WIEN2k users; > > I want to estimate the effective value of Hubbard term "Ueff=U-J" > > Can the Hund's Exchange parameter (J) be negative? > > Thank you very much. >

Re: [Wien] Hund's Exchange parameter (J)

2018-05-11 Thread tran
No, according to the definition of J: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.48.16929 On Friday 2018-05-11 16:09, Wien2k User wrote: Date: Fri, 11 May 2018 16:09:31 From: Wien2k User Reply-To: A Mailing list for WIEN2k users

[Wien] Hund's Exchange parameter (J)

2018-05-11 Thread Wien2k User
Dear Prof. P. BLAHA and WIEN2k users; I want to estimate the effective value of Hubbard term "Ueff=U-J" Can the Hund's Exchange parameter (J) be negative? Thank you very much. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] MoS2 polymer (PVDF) nano-composite dft study

2018-05-11 Thread Lyudmila Dobysheva
11.05.2018 09:47, Subhasis Panda wrote: Can we study MoS2 polymer (PVDF) nano-composite in the purpose of resistive switching using Wien2k? Nobody can answer, because it depends on many factors which only you know (or should know). Leaving apart the problem of calculation of the "resistive