From: John Clem (email@example.com)
Date: Mon Mar 17 2008 - 01:56:48 CET
Thanks.. Interesting you brought this up... In our first lattice exercise=
which considered only 3x1 lattice, we in fact used the ROT-DEFI commands an=
it worked nicely as mentioned in the original email concerning this issue.=
In the 2nd exercise we considered 5x5x5 (125 cells) lattice geometry and=20
entered 124 ROT-DEFI commands into the input file, however during the=20
execution we encountered the error
"Subscript out of range on file line 134, procedure setrot.f/.
Attempt to access the 0-th element of variable rtmtrx[subscript-3-of-3]."
And based on the contents of the OUT file, the process terminated after=20
reading the 100th ROT-DEFI command.
So it is likely arrays associated with lattice storage must be increased to=
accommodate a system consisting > 100 cells.
----- Original Message -----=20
From: "Alberto Fasso'" <firstname.lastname@example.org>
Cc: "John Clem" <email@example.com>
Sent: Sunday, March 16, 2008 7:40 PM
Subject: Re: Lattice
> you might consider replacing lattic.f by a series of input commands
> ROT-DEFI. I always recommend to keep user routines at the minimum
> necessary, for two main reasons:
> - to avoid programming problems such as the one Biagio pointed out to you
> - to make it easier to get help if needed: debugging an input file is
> much easier than debugging a program written by somebody else.
> Now, it is true that until some time ago writing a lattic.f was the
> only possibility: but now it is possible to describe a lattice without
> writing any code. In my group, we have found this approach much easier
> and robust.
> On Sun, 16 Mar 2008, John Clem wrote:
>> Thanks Biagio, based on a quick check, the single precision usage in
>> lattic.f is the culprit. Thank you very much for finding the error and=
>> immediate reply.. John
>> ----- Original Message -----
>> From: "Biagio Di Micco" <firstname.lastname@example.org>
>> To: "John Clem" <email@example.com>
>> Cc: <firstname.lastname@example.org>
>> Sent: Sunday, March 16, 2008 5:18 AM
>> Subject: Re: Lattice
>>>> In the OUT file, the message "Exit being called from G1,
>>>> next region not found." appears at the end...
>>> This error comes out when the lattice transformation is wrong.
>>> Check that the lattice replica are exactly the same of the base cell
>>> definition, and that the lattice transformation from one lattice cell
>>> goes in the base cell.
>>> If everthing is ok maybe it is a rounding problem.
>>> In the definition of the base transformation in LFIRST group you use
>>> single precision number. Try to put D0 at the end.
>>> c ZSTRZZ(icntxx) =3D (iii-3) * 112.500 * 2.0
>>> ZSTRZZ(icntxx) =3D (iii-3) * 225.0
>>> c YSTRYY(icntxx) =3D (jjj-3) * 286.79 * 2.0
>>> YSTRYY(icntxx) =3D (jjj-3) * 573.58
>>> c XSTRXX(icntxx) =3D (kkk-3) * 117.28 * 2.0
>>> XSTRXX(icntxx) =3D (kkk-3) * 234.56
>>> ZSTRZZ(icntxx) =3D (iii-3) * 112.500D0 * 2.0D0
>>> ZSTRZZ(icntxx) =3D (iii-3) * 225.0D0
>>> c YSTRYY(icntxx) =3D (jjj-3) * 286.79D0 * 2.0D0
>>> YSTRYY(icntxx) =3D (jjj-3) * 573.58D0
>>> c XSTRXX(icntxx) =3D (kkk-3) * 117.28D0 * 2.0D0
>>> XSTRXX(icntxx) =3D (kkk-3) * 234.56D0
>>>> In LOG file, we get the the statement "STOP TOO MANY ERRORS IN=20
>>>> STOP statement execute
>>>>> John Clem
>>>>> Research Associate Professor
>>>>> Bartol Research Institute
>>>>> Department of Physics and Astronomy
>>>>> University of Delaware
>>>>> Newark, DE 19716 USA
> Alberto Fass=F2
> SLAC-RP, MS 48, 2575 Sand Hill Road, Menlo Park CA 94025
> Phone: (1 650) 926 4762 Fax: (1 650) 926 3569
This archive was generated by hypermail 2.1.6 : Mon Mar 17 2008 - 11:28:04 CET