[Wien] LAPW2 looping indefinitely

Roberto Iglesias roberto.iglesias at psi.ch
Thu Jun 1 10:31:39 CEST 2006


Dear all

When running some tests in my own Desktop PC I find the following 
problem. Whenever I use a number of k points larger than about 2000, 
regardless of the system (pure element, 2 or 4 atom unit cell, 2x2x2 
supercell or 3x3x3 supercell), the calculation gets stuck min LAPW2 in 
the first scf cycle, with no error messages.
STDOUT looks like

LAPW0 END
LAPW1 END
LAPW1 END

and case.dayfile:

     start       (Thu Jun  1 10:22:26 CEST 2006) with lapw0 (200/40 to go)

     cycle 1     (Thu Jun  1 10:22:26 CEST 2006)         (200/40 to go)

 >   lapw0       (10:22:26) 3.114u 0.058s 0:04.33 72.9%  0+0k 0+0io 0pf+0w
 >   lapw1  -up          (10:22:30) 44.132u 1.877s 0:50.90 90.3% 0+0k 
0+0io 0pf+0w
 >   lapw1  -dn          (10:23:21) 44.175u 1.753s 0:49.45 92.8% 0+0k 
0+0io 0pf+0w
 >   lapw2 -up   (10:24:11)


The system has 2 GB RAM, a P4 with 3.2 GHz processor, a 200 GB hard 
disk, the WIEN2k version is 06.2, the operating system is a derivation 
of Scientific Linux 4 (SL42 version 0.30) and the fortran 90 compiler is 
pgf90.
The same calculation in an older PC runs smoothly. I could not find 
anything similar to this in the FAQ or the mailing list.
Any suggestions?
Thanks in advance
Roberto Iglesias


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