Re: [Wien] nnn too small

I wrote "2 1D-5 20". On Wed, Aug 2, 2017 at 7:07 AM, afiq radzwan wrote: > but sir even I change dlimit & dstmax with different value such as > 0.5,1 and 20, the result is still the same > > Afiq Radzwan, > Master of philosophy(Physics) candidate > Department of

Re: [Wien] nnn too small

but sir even I change dlimit & dstmax with different value such as 0.5,1 and 20, the result is still the same Afiq Radzwan, Master of philosophy(Physics) candidate Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, JOHOR, MALAYSIA.

Re: [Wien] nnn too small

As the code suggests, change dlimit & dstmax, e.g. enter 2 1.d-5 20 (not "2"). I am 98% certain this will remove the issue. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi

[Wien] nnn too small

Dear WIEN2K users,I am running wien2K version 13 on a 32-core machine.I have problem with initialization after constructing supercell. I am trying to increase the unit cell up to 6 unit in z direction and I got these on my terminal for x nn: specify nn-bondlength factor: (usually=2) [and

Re: [Wien] Error in Parallel HF

Dear Prof Tran, Thank you very much for your email, 1-Yes i executed init_hf_lapw, i change alpha to 0.2, i have 12 NB occ, so i add 15 for NB, i used F for unscreening cause i am using B3PW91 or B3LYP. 2- i increase the EMAX from 1.5 to 6 in case.in0 3- i change the case.in0 (XC_B3PW91 or

Re: [Wien] Error in Parallel HF

It's difficult to help you without more information. Did you execute init_hf_lapw? Did you increase EMAX in case.in1 to a larger value? What is error message on your screen when the calculation stops? FT On Wednesday 2017-08-02 11:14, AL RAHAL AL ORABI, Rabih wrote: Date: Wed, 2 Aug 2017

[Wien] Error in Parallel HF

Dear Prof Blaha and Wien2k Users, I am trying to do a fuul Hybrid calculation for CeO2 (cause i did not find an accurate band gap with mBJ functional). When i did my calculation follow the user guide for B3LYP or B3PW91 option. I always got this error when start hf -model -p (** Error in Parallel