-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
(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
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
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
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,
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.___
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