[Wien] pairhess in v9.1 and v8.3. [SEC=UNCLASSIFIED]

[CLEMENTS, Richard]

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 you
have received this transmission in error, please notify me immediately
by telephone and delete all copies of this transmission as well as any
attachments

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090428/de294c1f/attachment.html