[Wien] Errors in LAPW2 for HfN calculation
Mcgilvery, Catriona M
catriona.mcgilvery at imperial.ac.uk
Wed Jan 25 13:04:33 CET 2006
Dear Prof Blaha,
Thank you for your help. I had previously tried changing 0.3 to 0.8 and tried again today without any success. However, I then tried again on a different computer running Wien_05.3 and after making this adjustment the scf ran to completion. So is this likely to be a compiler problem (one version compiled using PGI 6.0, the other IFC 8.1), a bug in the code? Or anything else?!
The hfn.struct file was generated in w2web and STRUCTGEN on both computers and both gave an R0 value of 0.00010000.
Using version 05.3 the final EF=1.081, but using 05.6 EF=0.57.
Thanks again.
Catriona
________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of Peter Blaha
Sent: Tue 24/01/2006 17:42
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Errors in LAPW2 for HfN calculation
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/
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 12275 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060125/daec4a09/attachment.bin
More information about the Wien
mailing list