[Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

Dear Experts, I am doing some calculations for VO2 M1 phase. To get the correct band gap value, I applied MBJ. But, I am getting zero gap. To get the gap, I increased the c value. with such large c value, there is no sign of convergence of my calculation. I appreciate if

Re: [Wien] Problems of out of memory in parallel jobs

I suggest that you talk to a sysadmin to get some clarification. In particular, see if this is just memory, or a combination of memory and file space. From what I can see it is probably memory, but there seems to be some flexibility in how it is configured. One other possibility is a memory leak.

[Wien] Problems of out of memory in parallel jobs

Dear Wien users, The wien2k 18.2 I used is compiled in a share memory cluster with intel compiler 2019, mkl 2019 and impi 2019. Because ‘srun' cannot get a correct parallel calculation in the system, I commented the line of "#setenv WIEN_MPIRUN "srun -K -N_nodes_ -n_NP_ -r_offset_ _PINNING_

Re: [Wien] Characters of atoms in the fold2bloch bands.

Hi Artem, what you describe sounds very interesting. It will be a QTL-resolved unfolded band structure. Are you doing calculations with SOC? Thanks Oleg On 2020-05-10 8:51 p.m., Артем Тарасов wrote: Hello Oleg, I’m sorry for that my question was not enough clear. Now I will try to describe