From pblaha@homer.theochem.tuwien.ac.at Tue Apr 1 05:16:00 EST 1997
From: <pblaha@homer.theochem.tuwien.ac.at>
Message-Id: <9704010944.AA26138@homer.theochem.tuwien.ac.at>
Subject: 97.07.01 Full-Potential LAPW calculations with WIEN97
To: jkl@ccl.net
Date: Tue, 1 Apr 1997 11:44:01 +0200 (METDST)
To all who are interested:
below you will find the first announcement for the next workshop
(see also our www page for updates)
I hope that we will see many of you in Vienna
Karlheinz Schwarz and Peter Blaha
--
Prof. Karlheinz Schwarz, Inst.f.Techn.Elektrochem., Techn.Univ. Wien
A-1060 Vienna, Getreidemarkt 9 /158, Austria
Phone: (+43-1) 588 01 Ext:5188 FAX: (+43-1) 586 89 37
Email: kschwarz@email.tuwien.ac.at INTERNET
WWW: http://www.tuwien.ac.at/theochem/
____________________________________________________________________
Third
HCM - W O R K S H O P
Full-Potential LAPW calculations with the new WIEN97 code
July 1-5, 1997
Vienna University of Technology, Austria
Chairman: K.Schwarz (TU Wien)
First Announcement
This third workshop is concerned with recent progress in density functional
calculations using the full-potential Linearized Augmented Plane Wave
(FP-LAPW) method as embodied in the new WIEN97 code. This new software
package will beome available at the workshop.
New features of WIEN97 package (with respect to WIEN95
==============================
* graphical user interface (very user friendly)
o structure file generator
o automatic generation of "inst-file"
o on-line help menue
o guided performance of tasks (band structure, density of states,
spectra, etc ...)
* automatic generation of local rotation matrix
* speed-up of code
* iterative diagonalization
* k-point parallelization (including heterogeneous workstation clusters)
* spin-orbit coupling
* X-ray emission and absorption spectra
* optical properties
* automatic geometry optimization (using forces)
* MD (limited molecular dynamics)
* X-ray structure factors
* new GGA potential (Perdew-Burke-Ernzerhof 96)
Topics of workshop
==================
* Introduction to the LAPW method
* Concepts of the new WIEN97 version
* Use of the new graphical user interface
* Additional features in WIEN97
* "hands-on" calculations with the new WIEN97 code
* Results obtained by WIEN95/WIEN97
(including contributions from the participants)
* Posters
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> WWW <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
see our World Wide Web Home Page: http://www.tuwien.ac.at/theochem/
for continually updated information on the workshop
General Information:
====================
Date: July 1-5, 1997
Arrival: Tuesday, July 1
(registration from 4 to 7 p.m., informal reception)
Begin of workshop: Wednesday morning (July 2 at 9 a.m.)
End of workshop: Saturday noon (July 5)
Departure: Sunday, July 6 (for APEX flight users)
Social event: July 4, 1997, Friday evening
"Heuriger"
(Viennese wine tavern; included in registration fee)
Conference site: The conference will take place at the TU Wien
1040 Vienna, Wiedner Hauptstr.8-10,
second floor (yellow tower, lecture hall 8)
Computer terminals for 30 persons have been reserved.
Accommodation:
==============
The workshop is held in the week directly after university and schools have
finished. Therefore it is highly recommended to make hotel reservations
as soon as possible.
----------------> MAKE YOUR OWN RESERVATION! <-------------------
Below is a list of a few recommended hotels/accomodations
of various price categories:
Hotel: Address Tel: Price per night
(Austr.Schilling)
Pensionhotel Getreidemarkt 5 +43-1-58838-0 980
Schneider A-1060 Vienna +43-1-58838-212 (Fax)
Hotel Wiedner +43-1-5051817 850
Attache Hauptstr.71 +43-1-5051817 232 (Fax)
A-1040 Vienna
Quisisana Windmuehlg.6 +43-1-587 33 41 320
Hauptstr.71 +43-1-587 7156-33 (Fax)
A-1060 Vienna
Pension Theobaldg.15 +43-1-587 85 05 400
Mozart A-1080 Vienna +43-1-587 85 05 (Fax) 500
Pension Josefsgasse 7 +43-1-405 72 12 400
Felicitas A-1080 Vienna (no Fax)
Seminarhotel Josefsgasse 7 +43-1-813 15 31-49 330
Springer-Schloessl A-1120 Vienna +43-1-813 15 31 62 (Fax)
near subway U4 (station Schoenbrunn)
Note: for students a valid student's ID is required
contact Mrs. Monika Lendner and mention
the workshop at TU Wien
Youth Hostel A-1070 Vienna +43-1-523 63 16 150
Myrthengasse 7 +43-1-523 58 49 (Fax)
For further addresses contact the organizer.
-------------------> Please register soon! <---------------------
Scientific programme:
=====================
Participants are encouraged to submit contributions in the form of
talks or posters to the topic:
Electronic structure calculations using the full-potential linearized
augmented plane wave (LAPW) method and the WIEN95/97 code (or related topics).
for details see www-page:
http://www.tuwien.ac.at/theochem/wien97/ws97/
Deadlines: please register as soon as possible but before June 1, 1997
========== ___________________ ============
The registration form (below) should be sent by email or fax or
mailed to
Prof. K. Schwarz
Technical University Vienna
Getreidemarkt 9/158
A-1060 Vienna Austria
Email: kschwarz@email.tuwien.ac.at Fax: +43 (1) 5868 937
------------------------------------------------------------------------
Fee: regular fee 2.000 AS
==== accompaning persons: 600 AS
HCM members (psi-k) should contact the organizer
The fee should (perferrably) be paid in cash at the conference
Alternatively you may transfer the money by bank transfer to
Account number 025-64793
Erste Oesterr-Spar-Casse Bank (bank code 20111)
Wiedner Hauptstrasse 20
A-1040 Vienna, Austria
_________________________________________________________________
_________________________________________________________________
Registration form
Mail or fax to
Prof. K. Schwarz
Technical University Vienna
Getreidemarkt 9/158
A-1060 Vienna, Austria
Fax: +43 (1) 5868 937
_________________________________________________________________
Name and first name:
Professional title:
Permanent Address:
Phone:
Fax:
Email:
* I plan to present a contrbution yes ( ) no ( )
I prefer poster ( ) or oral presentation ( )
Title __________________________________________________
__________________________________________________
__________________________________________________
__________________________________________________
__________________________________________________
* I will be accompanied by .......... persons.
* I am member of the (psi-k) HCM network yes ( ) no ( )
* payment will be ( ) in cash
( ) by money transfer
Date and Signature
------------------------------------------------------------------------
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