[Wien] Errors in LAPW2 for HfN calculation

[Mcgilvery, Catriona M]

Dear Wien Users,

 

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
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