Re: [Wien] semicore band range too large

2014-10-14 Thread Mh Mi
  -6.079230551 Ry Best Regards,Leyla On Wednesday, October 8, 2014 11:35 AM, Mh Mi ml_ph2...@yahoo.com wrote: Dear all I'm working on magnetic heusler alloys include Co,Ni,Fe,Ga.When I calculate volume optimization ,get the semicore band ranges too large in 2nd volume

Re: [Wien] semicore band range too large

2014-10-14 Thread Mh Mi
(or you used  -in1new ??). Check if the E-parameters for the same l are too close together (less than 1 Ry). c) You used iterative diagonalization ? Use full diag (or increase E-range, bands at the bottom of case.in1). On Tuesday, October 14, 2014 9:44 AM, Mh Mi ml_ph2...@yahoo.com

Re: [Wien] semicore band range too large

2014-10-14 Thread Mh Mi
rkmax to 9 run no problems. Maybe you start out first with a smaller rkmax and only in a second round increase it to 9 On 10/14/2014 02:13 PM, Mh Mi wrote: Dear Dr.Blaha, In 3nd volume of volume optimize calculation, wien2k get semicore error again. In my calculations RKmax=9 , Kpoint=1000

[Wien] semicore band range too large

2014-10-08 Thread Mh Mi
Dear all I'm working on magnetic heusler alloys include Co,Ni,Fe,Ga.When I calculate volume optimization ,get the semicore band ranges too large in 2nd volume. I use muffin tin spheres  Co,Fe,Ni=2a.u. , Ga=2.2a.u. ,and energy separation between core and valence=-6Ry.Please help me for this

[Wien] doping

2014-10-08 Thread Mh Mi
Dear all I'm working in magnetic alloy.I want to doping Co1-xFex with VCA approximation,I changed struct,in2,inst.How do I change in inst file's Co for x=0.5? inst file for Co Ar 3  3, 2,2.0  N 3, 2,2.0  N 3,-3,3.0  N 3,-3,0.0  N 4,-1,1.0  N 4,-1,1.0  N inst file for Fe Ar 3  3, 2,2.0  N 3,

[Wien] semicore

2014-10-08 Thread Mh Mi
Dear Dr.Balaha Now,I used from reduce RMTs by 5% ,but that problem not fixed.Ni,Co=2.17a.u. and Ga=2.12a.u.___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: