Re: [Wien] MBJ, case.in0_grr

Dear F.Tran I appreciate a lot because of your explanation. I ran the calculations with -ec 0.1 convergence criteria. But unfortunately I found that I made a bad mistake : for the second calculation I forgot to change the mixing scheme to PRRAT , and it ran with the default mixing scheme which

[Wien] Orbital character at higher energy level above fermi

Dear Wien2k users, I am trying to calculate orbital character of energy bands 10eV above Fermi level under GGA approximation. Though I know GGA approx. can not give me accurate bands at such high energy levels. I do not need very accurate bands. Can anyone please tell me if somehow under GGA ap

Re: [Wien] Energy gap zero in outputtrance file of Boltztrap calculation

You might try increasing lpfac [ http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?f=4&t=9660&p=14325#p14325 ]. On 12/14/2015 10:48 PM, saurabh singh wrote: Dear Wien2k users, I am using wien2k 14.2 version. I performed the LDA+U calculation (runsp_lapw -orb -cc 0.0001) for the ZnV2O4 co