[Wien] pairhess in v9.1 and v8.3. [SEC=UNCLASSIFIED]
bli@notes.cc.sunysb.edu
bli at notes.cc.sunysb.edu
Tue May 5 23:15:33 CEST 2009
I tried, but it did not work. The .inM is not even generated at all, I
also tried running the program "x pairhess" at command line, it results in
segmentation fault.
So I changed "parameter " back to the old one in "params.inc", recompiled
pairhess, and manually inserted atoms in the .inM file, and the mini
program was running fine. Maybe I can live with that until the next
release of Wien2k.
Thanks for the help.
From:
Peter Blaha <pblaha at theochem.tuwien.ac.at>
To:
A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Date:
05/05/2009 04:32 AM
Subject:
Re: [Wien] pairhess in v9.1 and v8.3. [SEC=UNCLASSIFIED]
Sent by:
wien-bounces at zeus.theochem.tuwien.ac.at
Try to remove /home/bli/my_w2k/Mg2SiO4-g/Mg2SiO4-g.inM and start the
minimization again.
bli at notes.cc.sunysb.edu schrieb:
>
> Hi,
> A few weeks ago, I had experienced the same problem (empty *.inM file)
> with my exercise on Mg2SiO4 spinel (227, Fd-3m) using Wien2k 9.1 (Ubuntu
> 8.04, ifc 10.1.and mkl 10.1). In addition to an empty *.inM file, the
> pairhess eror file says " 'PairHe' - Error, structure does not appear
> to have variable positions!".
>
> After seeing this email, I made the change in SRC_pairhess directory as
> suggested, then I ran the "min. positions" again, w2web gives the error
> message"
> *"System Error*
> Can't read file //home/bli/my_w2k/Mg2SiO4-g/Mg2SiO4-g.inM.""
> Is there something wrong with my compilation or this is still bug
related?
> Thank you for your help.
> Boahseng
>
>
>
>
>
> *Re: [Wien] pairhess in v9.1 and v8.3. [SEC=UNCLASSIFIED]*
>
>
> *Peter Blaha * to: A Mailing list for WIEN2k
users
> 04/29/2009 04:02 AM
>
>
> Sent by: *wien-bounces at zeus.theochem.tuwien.ac.at*
>
>
> *Please respond to A Mailing list for WIEN2k users*
>
>
>
>
> ------------------------------------------------------------------------
>
>
>
> I do not quite understand why this problem appears only in version 09.1
and
> not in 08.3; but I found the problem (which should also be present in
> earlier
> versions):
>
> Please edit $WIENROOT/SRC_pairhess/params.inc and replace the line:
>
> parameter (nsymm=48)
> by
> parameter (nsymm=48*4)
>
> Recompile (make; cp pairhess ..). This fixes the problem.
>
>
> CLEMENTS, Richard schrieb:
> > Dear Wien users,
> >
> >
> >
> > Subject: Irregularities in pairhess between WIEN2k_09.1 and
WIEN2k_08.3
> >
> >
> >
> > We are running WIEN2k_09.1 and v.08.3 across three different machines
> > for the cubic pyrochlore system Ln(2)Zr(2)O(7), SG 227.
> >
> >
> >
> > When attempting to minimise the O1 U parameter (which has a force
.gt.
> > 5mRy/Bohr after convergence and volume optimisation) in w2web’s
‘mini’
> > function in WIEN2k_09.1, pairhess returns the error “x pairhess not
> > executed because of unsupported R-lattice ! x pairhess executed and
> > .minrestart / Nd2Zr2O7_K800.inM files generated !”. The case.inM file
> > resulting from this process is empty. The file pairhess.error only
says
> > “ERROR IN PAIRHESS”. This error has been replicated on two separate
> > installs of v9.1. One install is coarse grain parallelised, compiled
> > with Portland on Sun x2200 compute notes (dual quad-core AMD Opteron
> > Barcelona) using ACML BLAS, on a 64-bit linux OS. The second v9.1
> > install is serialised on an ASUS eeePC 900 running an Intel Celeron M
> > 900, using Intel Fortran Compiler 10.1.018 and Intel MKL 10.0.4.023
and
> > 32-bit Ubuntu linux 8.04.
> >
> >
> >
> > When the same procedure is attempted (with the same input files) in
> > WIEN2k_08.3, pairhess executes successfully and generates a valid
> > case.inM file, and position optimisation of the O1 U parameter
proceeds
> > until fc is achieved. When the actual case files which minimised
> > successfully in 8.3 are copied over to 9.1, pairhess fails to run.
> > Version 8.3 is installed on a 2 x dual core Intel Xeon server running
> > 64-bit Red Hat Enterprise Linux AS release 4 (Nahant Update 7) and
> > compiled with Intel Fortran 9 and MKL 8.
> >
> > About the case:
> >
> > The system is being run with 800 k-points (shifted), rkmax = 7 and
GGA
> > with -6.0 Ry energy difference. Multisecant mixing is used with a
mixing
> > factor of 0.05 and the system is not run as spin-polarised. RMTs are
> > generated automatically as -8%.
> >
> >
> >
> > We are unsure as to why pairhess will run in v8.3 but not v9.1 with
the
> > same input files, and haven’t been able to find anything in the
mailing
> > list or manual as yet. We would like to be able to run ‘mini’ on this
> > case in v9.1. Any help or comments about the matter would be
gratefully
> > received.
> >
> >
> >
> >
> >
> > Regards,
> >
> > **Richard Clements**
> >
> > Bragg Institute
> >
> > Building 82, Australian Nuclear Science and Technology Organisation
> >
> > PMB 1, Menai NSW 2234
> >
> > T 02 9717 7233
> >
> > F 9717 3606
> >
> > M 0418 644 110
> >
> > E _richard.clements_ at ansto.gov.au
> > <mailto:richard.clements at richard.clementsansto.gov.au>
> >
> > www.ansto.gov.au <http://www.ansto.gov.au/>
> >
> >
> >
> > **Important: **This transmission is intended only for the use of the
> > addressee. It is confidential and may contain privileged information
or
> > copyright material. If you are not the intended recipient, any use or
> > further disclosure of this communication is strictly forbidden. If
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> > have received this transmission in error, please notify me
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> > by telephone and delete all copies of this transmission as well as
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> >
> >
> >
> >
> >
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> >
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>
> --
>
> 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/
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--
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/
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