[Wien] Errors in LAPW2 for HfN calculation

[ahmad gharleghi]

Dear user

If you have the first problem again , I think it is best you examine
chenging the RMT s .


On 1/24/06, Mcgilvery, Catriona M <catriona.mcgilvery at imperial.ac.uk> wrote:
>
>  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 6.0compiler.
>
>
>
> 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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>
>
>
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