Re: [Wien] rkmax reduced

The code finds the largest k values that don't exceed what you specified (i.e. 7). The printed values is what it actually used, which is always slightly smaller. This is not an issue. On Mon, May 2, 2016 at 11:32 AM, Yundi Quan wrote: > Hi, > Typically, RKMAX is reduced

[Wien] rkmax reduced

Hi, Typically, RKMAX is reduced when it exceeds the memory specification in the lapw1 parameter file. But when I specify RKMAX=7, it automatically reduces to 6.99 or even 6.95 without printing out any warning. I checked the scf file and it didn't say anything about why RKMAX is reduced. Is it

Re: [Wien] RKMAX reduced due to NMATMAX

grep for :RKM in case.scf On Fri, 6 Dec 2013, Parker, David S. wrote: Dear all: I am running a large calculation and got the above error message in case.scf, which I presume is due to a limit in param.inc on the size of the matrix to be diagonalized in lapw1. Does anyone know where I can

Re: [Wien] Rkmax

Hi, When you choose RKMAX, then K is given by RKMAX/RMT, but since K can take only some particular value (K is not a continuous variable) then the one closest (or maybe the next larger?) to RKMAX/RMT is used. This value is multiplied by RMT to give :RKM. If you are lucky then RKMAX/RMT will be

[Wien] Rkmax

Dear users, I would like to know why rkmax is sometimes slightly reduced in case.scf compared to the value in case.in1(c). E.g, grep :RKM in case.scf is 7.97 but rkmax is 8 in case.in1(c). Sometimes the values match exactly. Thank you. ___ Wien mailing

[Wien] RKmax related errors in parallel OPTIC program

Dear Prof. Blaha There are some RKmax related errors in parallel OPTIC program(WIEN2k_11.1). My system is monolayer MoS2 with slab model, I just want to calculate the momentum operator elements by using OPTIC program. If I do serial calculation and set RKmax = 7 or 9 in case.in1c, all will be