[Wien] Errors in LAPW2 for HfN calculation

[Peter Blaha]

I tried your case.

Yes, the default setup leads to an error as given below.

When looking into hfn.output2  one can see that EF is above 1.0 Ry
so I changed quickly all   "0.3" to "0.8" in hfn.in1 and the program runs
fine to scf.
The final EF is still 1.07 

PS: How did you construct your hfn.struct file ? 
With the webinterface w2web and STRUCTGEN; or by hand (modifications from 
something similar ?) ??   The R0 value is too big for such a heavy element.
> Hf1        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 72.0
                                ^
                                |


> I am a new user to Wien I am having problems running the SCF cycle for HfN (rock salt structure).  The calculation crashes at LAPW2 with the following error message:
> 
>  
> 
> In source file outp.f, at line number 181
>  File name = ./hfn.help031    formatted, sequential access   record = 19
> PGFIO-F-231/formatted read/unit=1001/error on data conversion.
>  LAPW1 END
>  LAPW0 END
> 
>  
> 
> I am using Wien2k_05.6 with Suse Linux 9.3, compiled using PGI 6.0 compiler.
> 
>  
> 
> Having followed directions from the archived mailing list and from the FAQ's page ('LAPW2 stops with QTL-B error or crashes...' and 'open core treatment of 4(5)f electrons') and altering parameters in .struct and .in1 files the error changes to:
> 
>  
> 
> L2main   -   QTL-B Error
> 
>  
> 
> but there is still an error.  Changing the current RMT values seems to make the calculation worse.  I've tried adding a further d orbital to the Hf atom.  This helps but doesn't solve the problem.  I've also tried changing and omitting some of the local orbitals, again to no avail.
> 
>  
> 
> I would be very grateful if anyone could give me some help.
> 
>  
> 
> My case.struct file is as follows:
> 
>  
> 
> ........................
> 
> hfn                                                         
> 
> F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m                     
> 
> MODE OF CALC=RELA unit=ang 
> 
>   8.541565  8.541565  8.541565 90.000000 90.000000 90.000000
> 
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
> 
>           MULT= 1          ISPLIT= 2
> 
> Hf1        NPT=  781  R0=0.00010000 RMT=    2.1000   Z: 72.0
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> 
>                      0.0000000 1.0000000 0.0000000
> 
>                      0.0000000 0.0000000 1.0000000
> 
> ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000
> 
>           MULT= 1          ISPLIT= 2
> 
> N 1        NPT=  781  R0=0.00010000 RMT=    1.9000   Z:  7.0
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> 
>                      0.0000000 1.0000000 0.0000000
> 
>                      0.0000000 0.0000000 1.0000000
> 
> 48            NUMBER OF SYMMETRY OPERATIONS
> 
> ...............................................
> 
>  
> 
> and case.in1:
> 
>  
> 
> .........................................
> 
> WFFIL        (WFPRI, SUPWF)
> 
>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> 
>   0.30    7  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 
>  0    0.30      0.000 CONT 1
> 
>  0   -4.60      0.005 STOP 1
> 
>  1   -2.16      0.010 CONT 1
> 
>  1    0.30      0.000 CONT 1
> 
>  3    0.30      0.000 CONT 1
> 
>  3   -0.85      0.010 CONT 1
> 
>  2    0.30      0.010 CONT 1
> 
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 
>  0   -1.16      0.010 CONT 1
> 
>  0    0.30      0.000 CONT 1
> 
>  1    0.30      0.000 CONT 1
> 
> K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window
> 
> ........................
> 
>  
> 
> Thank you,
> 
>  
> 
> Catriona
> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------