[Wien] SPHBES - Error

2012-02-03 Thread Bouabdellah AZOUZA
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

[Wien] SPHBES - Error

2012-02-01 Thread Laurence Marks
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

[Wien] SPHBES - Error

2012-01-31 Thread Bouabdellah AZOUZA
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

[Wien] SPHBES - Error

2012-01-30 Thread Bouabdellah AZOUZA
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

[Wien] SPHBES - Error

2012-01-30 Thread Laurence Marks
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

[Wien] SPHBES - Error

2012-01-30 Thread Peter Blaha
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)

[Wien] SPHBES - Error

2012-01-28 Thread 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) (Perovskite structure).After defining and initializing the structure for RMTKmax=9, during SCF run it reports an error as : Error in

[Wien] SPHBES - error

2009-09-26 Thread Subhra Kulshrestha
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