Re: [Wien] how to increase precision of calculations?

2014-12-11 Thread Martin Gmitra
Hi, I had a look inside lapwso package and except a small redundancy in rlomain.F, see lines 84 to 89, bk(1)=bkrot(1)*br1(1,1)+bkrot(2)*br1(1,2)+bkrot(3)*br1(1,3) bk(2)=bkrot(1)*br1(2,1)+bkrot(2)*br1(2,2)+bkrot(3)*br1(2,3) bk(3)=bkrot(1)*br1(3

Re: [Wien] how to increase precision of calculations?

2014-12-03 Thread Martin Gmitra
Dear Peter, Thank you for your effort. I have modified lapwso and lapw1 so that 1/3 and 2/3 are entered in machine precision. The non-continuous behavior stays the same even with your suggestions for RKmax=10, Emax=.9 and adding RLOs in case.inso (could you comment please why consider RLOs in

Re: [Wien] how to increase precision of calculations?

2014-12-02 Thread Peter Blaha
Hi, I could confirm the problem, but unfortunately I cannot offer a solution. These irregulations do not go away with increasing RKMAX or Emax (best is anyway to set EMAX=.9 in case.in1 for such a study). Changing compiler options (higher precision of ifort) or even changing to gfortran or

Re: [Wien] how to increase precision of calculations?

2014-12-01 Thread Martin Gmitra
Dear Stefaan, Yes, I have increased the Emax parameter to 18 Ry, see blue curve in right plot. Indeed, it is one of the most important parameters. Best, Martin On Mon, Dec 1, 2014 at 1:20 PM, Stefaan Cottenier wrote: > >> Thanks for your reply and suggestions. I went with RKmax up to 12Ry >> a

Re: [Wien] how to increase precision of calculations?

2014-12-01 Thread Peter Blaha
Could you please send me your struct file, the k-mesh around Gamma and some indications which band splitting you are looking up to my private email. I want to cross check this as it looks rather uncommon to me. On 12/01/2014 08:10 AM, Martin Gmitra wrote: Hi Fabien, Thanks for your reply and

Re: [Wien] how to increase precision of calculations?

2014-12-01 Thread Stefaan Cottenier
Thanks for your reply and suggestions. I went with RKmax up to 12Ry and it turned out that 11 and 12 should be okay, since the splitting starts to "oscillate" (change in the increasing trend with increased RKmax). Concerning the non smooth behavior of the curve I did several test calculations pl

Re: [Wien] how to increase precision of calculations?

2014-11-30 Thread Martin Gmitra
Hi Fabien, Thanks for your reply and suggestions. I went with RKmax up to 12Ry and it turned out that 11 and 12 should be okay, since the splitting starts to "oscillate" (change in the increasing trend with increased RKmax). Concerning the non smooth behavior of the curve I did several test calcul

[Wien] how to increase precision of calculations?

2014-11-29 Thread tran
Actually, the most important is maybe the number of bands calculated by lapw1 which are used for the 2nd variational procedure for the spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or even more) should be tried. F. Tran On Sat, 29 Nov 2014, t...@theochem.tuwien.ac.at wrote:

Re: [Wien] how to increase precision of calculations?

2014-11-29 Thread tran
Hi, For the convergence, I suggest to increase RKmax further. RKmax=8 is (very) good, but also not fully converged usually. Going up to RKmax=10 makes sense. It's difficult to say for the step at 0.003. Maybe the k-mesh is still not dense enough. An increase of GMAX (12 -> 18) in case.in2 is wort

[Wien] how to increase precision of calculations?

2014-11-29 Thread Martin Gmitra
Dear Wien2k users, We are calculating spin-orbit coupling splitting of valence band in wurtzite GaAs using mBJ. Since we are interested in a fine structure close to Gamma point, we need to achieve sufficient accuracy. I am attaching a plot of the valence band spin-orbit coupling splitting (divided