Dear Lyudmila,
Thank you for the reply. I agree that this looks like LAPACK related
stuff. I'm curious though, how does it get there?
My case.inso and case.struct are fine I hope (case.struct is an effect
of geometry optimization, and it looks fine in xcrysden and the forces
are small). See below (i shortened the struct file because its long).
case.inso:
WFFIL
4 0 0 llmax,ipr,kpot
-10 1.5 Emin, Emax
0 0 1 h,k,l (direction of magnetization)
0 number of atoms with RLO
0 0 number of atoms without SO, atomnumbers
case.struct:
blebleble
P 54 1 P1
RELA
24.147697 24.147697 24.147697 60.000000 60.000000 60.000000
ATOM -1: X=0.99381727 Y=0.99276996 Z=0.01302325
MULT= 1 ISPLIT= 8
Ge1 NPT= 781 R0=0.00005000 RMT= 2.24 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
....... several dozens of other atoms ......
ATOM -54: X=0.75880142 Y=0.74505482 Z=0.74909811
MULT= 1 ISPLIT= 8
Ge54 NPT= 781 R0=0.00005000 RMT= 2.24 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
Thank you!
Best regards
Maciej Polak
On 06/29/2016 01:28 PM, Lyudmila Dobysheva wrote:
29.06.2016 12:11, Maciej Polak wrote:
I have trouble with running run_lapw with the "so" switch in parallel.
I narrowed down the origin of this error to be located in .timeso_X
files (.timeso_1).
info in pzheevx16 5 2 1
{ 1, 0}: On entry to
PZUNMTR parameter number 5 had an illegal value
info in pzheevx16: 5
{ 1, 1}: On entry to
PZSTEIN parameter number 4 had an illegal value
The diagnostics reminds me of those of LAPACK procedures.
While our experts think, send additional information: case.inso file,
and possibly the struct file.
Best wishes
Lyudmila Dobysheva
------------------------------------------------------------------
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
------------------------------------------------------------------
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype: lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
