aah, I got it, yes we can!!
thanks On Fri, Aug 17, 2018 at 1:29 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Hii Tran, > > Sorry to interrupt you again, > > I see in UG that I need to modify case.in0 with EX_OPTB88 *EC_LDA *VX_OPTB88 > *VC_LDA* > > I am dealing all other cases with PBE so should I change LDA to PBE or > optB88_vdw is run only with LDA so that I should not change anything as in > above EX/EC/VX/VC? > Page number 116-118 of UG does not say much clear about PBE. > > > > regards > K.C. Bhamu > > On Fri, Aug 17, 2018 at 12:49 AM, <t...@theochem.tuwien.ac.at> wrote: > >> Hi, >> >> The file case.r2v_nlvdw will be generated and used during the >> calculation. You don't need to care about it. >> >> The steps for DOS, band structure and optics are exactly the same >> as with usual LDA or GGA. >> >> The extra computational time due to NLVDW does not depend on >> RKMAX or k-mesh. It depends on the size of the unit cell and on >> the value of plane-wave expansion cutoff GMAX in case.innlvdw. >> >> If you don't need to optimize position of atoms in the >> unit cell (i.e., no "-min"), then replace "T" by "F" in the >> last line of case.innlvdw. This will reduce significantly >> the NLVDW computational time. >> >> F. Tran >> >> Dear Wien2k users >>> >>> I have a few questions for optB88-vdW with Wien2k_18.1. >>> >>> >>> I need to use optB88-vdW for a perovskite structure. >>> >>> What I found from the mailing list and UG; >>> >>> 1. Need two files case.in0 and case.innlvdw to use this function and can >>> optimize the structure with this NL functional. >>> 2. One should add "–nlvdw" run(sp)_lapw script. >>> >>> >>> Now I have below queries: >>> >>> 1. It is mentioned to use "case.r2v_nlvdw" file [1], but in UG nothing >>> is said about this file. If we need to use >>> case.r2v_nlvdw then how to recall it? >>> >>> 2. Do we need to treat the step in the same way as we do for doss, >>> optical and band structure or we need to modify them? If >>> we need to modify these steps then what are the necessary changes (x -h >>> xxxx show nothing about -nlvdw for calculating these >>> properties)? >>> >>> 3. How expensive is in comparison to PBE? If I use 12x12x12 mesh for PBE >>> then how much I can reduce the mesh size (running on >>> 16 processor CPU)? >>> >>> >>> [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at >>> /msg16549.html >>> >>> >>> >>> Thanks and regards >>> >>> K.C. Bhamu >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> >
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