The program worked with RMT for Mg (2), for Fe (1.8) and H (1).
I want to know the precision of calculation in function of RMTKMAX and
K points for determination of calculation parameter for the kind of
material ( E0,a0,B) and times consuming
Sincerely yours
2012/2/1, Laurence Marks :
> Why are y
Why are you using RKMAX=8 or 9.5? These are way too big. Since the
smallest RMT is 1.0 (H) a value of 5 should be fine, maybe 6 at the
most.
On Tue, Jan 31, 2012 at 2:17 PM, Bouabdellah AZOUZA
wrote:
> After several attempts I confused the numbers.
> here is my file, the interatomic distances ar
After several attempts I confused the numbers.
here is my file, the interatomic distances are in bohr but The problem persists.
MgFeH3
P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m
MODE OF CALC=RELA unit=bohr
6.292787 6.292787 6.292787 90.00 90.00 90.00
ATOM 1: X=0. Y=0.000
Dear Dr. Blaha
for the small rkmax (6,6.5,7,7.5) it works, and here is my file a struct.
MgFeH3
P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m
MODE OF CALC=RELA unit=bohr
3.33 3.33 3.33 90.00 90.00 90.00
ATOM 1: X=0. Y=0. Z=0.
MULT= 1
You have confused Angstroms and Atomic Units when generating your
structure -- the distances are way to close. Please go back to the web
interface and input your structure in properly, or change the units of
a,b,c to what they should be. This, rather than anything else, is
99.999% certain the sourc
Does it occur with small RKMAX too ?
How does your struct file look like ?
Am 28.01.2012 14:57, schrieb Bouabdellah AZOUZA:
> Respected Sir,
> I am running wien version 11 on a machine of type I3 with
> operating system lunix 11.3, fortran compiler ifort
> I am running this case (MgFeH3.struct)
Respected Sir,
I am running wien version 11 on a machine of type I3 with
operating system lunix 11.3, fortran compiler ifort
I am running this case (MgFeH3.struct) (Perovskite structure).After
defining and initializing the structure for RMTKmax=9, during SCF run
it reports an error as :
Error in
Respected Sir,
I am working on lanthanum trihydride (HoH3 type structure).? After defining and
initializing the structure, during SCF run it reports an error as :
LAPW0 END
SPHBES - Error
> stop error
Kindly help me how to remove this error.
Regargs and thanks,
Subhra Kulshrestha
Senior Re
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